data_maximal_example

# This is an example of a cif file for American Mineralogist
# containing more than the minimal requirements


# Chemical data (see AmMinCifGuide section 4.2)
_chemical_name_mineral			parthéite
_chemical_compound_source		'Denezhkin Kamen, Urals, Russia'
_chemical_formula_analytical  
  'H6 Al4.04(1) Ca1.92(1) Mg0.04(1) Na0.04(1) O18 Si3.96(1)'
_chemical_formula_sum                   'H10 Al4 Ca2 O21 Si4'
_chemical_formula_weight                646.52


# Unit cell (see AmMinCifGuide section 4.3)
_cell_length_a                          21.5474(4)
_cell_length_b                          8.75638(15)
_cell_length_c                          9.30578(16)
_cell_angle_alpha                       90
_cell_angle_beta                        91.5524(18)
_cell_angle_gamma                       90
_cell_volume                            1755.15(5)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)
# additional
_cell_measurement_theta_min             1.8871
_cell_measurement_theta_max             29.7259


# Experimental details (see AmMinCifGuide section 4.4)
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_probe			x-ray
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_measurement_device_type   'SuperNova, Single source at offset), Eos'
# additional
_exptl_crystal_description 		prism
_exptl_crystal_colour			colourless
_exptl_crystal_size_max                 0.0762
_exptl_crystal_size_mid                 0.0296
_exptl_crystal_size_min                 0.0199
_exptl_crystal_density_diffrn           2.447
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1304
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 1 0.0378
0 0 -1 0.0378
1 0 0 0.01
-1 0 0 0.01
-1 -1 0 0.01
1 1 0 0.01

_exptl_absorpt_coefficient_mu           1.236
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
(compiled Apr  6 2011,09:17:13)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min         0.99033
_exptl_absorpt_correction_T_max         1

_diffrn_radiation_monochromator         graphite
_diffrn_detector_area_resol_mean        16.0965
_diffrn_orient_matrix_ub_11             0.0057791
_diffrn_orient_matrix_ub_12             0.0105423
_diffrn_orient_matrix_ub_13             -0.0740279
_diffrn_orient_matrix_ub_21             0.0049326
_diffrn_orient_matrix_ub_22             0.0790635
_diffrn_orient_matrix_ub_23             0.0123083
_diffrn_orient_matrix_ub_31             0.0320409
_diffrn_orient_matrix_ub_32             -0.014069
_diffrn_orient_matrix_ub_33             0.0135584
_diffrn_measurement_method              'phi-omega scans'
_diffrn_reflns_av_R_equivalents         0.0489
_diffrn_reflns_av_unetI/netI            0.0495
_diffrn_reflns_number                   10172
_diffrn_reflns_limit_h_min              -29
_diffrn_reflns_limit_h_max              29
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -12
_diffrn_reflns_limit_l_max              12
_diffrn_reflns_theta_min                1.89
_diffrn_reflns_theta_max                29.79
_diffrn_reflns_theta_full               29.79
_diffrn_measured_fraction_theta_full    0.946
_diffrn_measured_fraction_theta_max     0.946
_reflns_number_total                    2375
_reflns_number_gt                       1897
_reflns_threshold_expression            >2sigma(I)

_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom


# Symmetry information (see AmMinCifGuide section 4.5)
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 1 2/c 1'
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'


# Refinement details (additional information)
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0250P)²+3.5267P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2375
_refine_ls_number_parameters            162
_refine_ls_number_restraints            5
_refine_ls_R_factor_all                 0.0522
_refine_ls_R_factor_gt                  0.0346
_refine_ls_wR_factor_ref                0.0732
_refine_ls_wR_factor_gt                 0.0683
_refine_ls_goodness_of_fit_ref          1.039
_refine_ls_restrained_S_all             1.04
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.51
_refine_diff_density_min                -0.397
_refine_diff_density_rms                0.107


# Structural data (see AmMinCifGuide section 4.6)
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Si1 Si 0.06721(3) 0.18348(8) 0.28940(7) 0.00653(15) Uani 1 1 d . . .
Si2 Si 0.23984(3) 0.00789(8) 0.46198(7) 0.00596(15) Uani 1 1 d . . .
Al1 Al 0.11617(4) 0.08403(9) 0.60078(8) 0.00693(17) Uani 1 1 d . . .
Al2 Al 0.19981(4) 0.31654(9) 0.28577(8) 0.00626(16) Uani 1 1 d . . .
Ca1 Ca 0.35596(3) 0.19896(6) 0.04443(6) 0.01130(13) Uani 1 1 d . . .
O1 O 0.06952(8) 0.0168(2) 0.21617(19) 0.0098(4) Uani 1 1 d . . .
O2 O 0.07252(8) 0.1721(2) 0.46320(19) 0.0100(4) Uani 1 1 d . . .
O3 O 0.12242(8) 0.2886(2) 0.22936(19) 0.0094(4) Uani 1 1 d . . .
O4 O 0.17245(8) 0.0354(2) 0.02491(19) 0.0093(4) Uani 1 1 d . . .
O5 O 0.20795(8) 0.46651(19) 0.40976(19) 0.0090(4) Uani 1 1 d . . .
O6 O 0.23450(9) 0.1559(2) 0.36083(19) 0.0109(4) Uani 1 1 d . . .
O7 O 0.23371(8) 0.3601(2) 0.12194(18) 0.0084(4) Uani 1 1 d . . .
O8 O 0 0.2627(3) 0.25 0.0082(5) Uani 1 2 d S . .
O9 O 0.35277(9) 0.2676(2) 0.2914(2) 0.0125(4) Uani 1 1 d D . .
O10 O 0.07184(11) 0.5030(3) 0.0158(3) 0.0342(6) Uani 1 1 d D . .
O11 O 0.45417(10) 0.3049(3) 0.0797(2) 0.0212(5) Uani 1 1 d D . .
H1 H 0.4552(17) 0.387(3) 0.141(3) 0.038(11) Uiso 1 1 d D . .
H2 H 0.4911(12) 0.312(5) 0.033(4) 0.051(13) Uiso 1 1 d D . .
H3 H 0.3205(12) 0.216(4) 0.327(4) 0.034(10) Uiso 1 1 d D . .
H4 H 0.051(3) 0.466(8) 0.095(5) 0.18(3) Uiso 1 1 d D . .
H5 H 0.0772(19) 0.609(2) 0.014(5) 0.060(14) Uiso 1 1 d D . .


loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# Geometry data (additional)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Si1 O1 1.6122(19) . ?
Si1 O3 1.6155(19) . ?
Si1 O2 1.6214(18) . ?
Si1 O8 1.6384(12) . ?
Si2 O6 1.6040(18) . ?
Si2 O7 1.6227(18) 8_546 ?
Si2 O4 1.6251(19) 2 ?
Si2 O5 1.6333(18) 7_556 ?
Si2 Ca1 3.1664(9) 2 ?
Si2 Ca1 3.4024(9) 8_546 ?
Al1 O1 1.7325(19) 2 ?
Al1 O2 1.7475(18) . ?
Al1 O9 1.762(2) 7_556 ?
Al1 O4 1.7632(19) 2 ?
Al1 Ca1 3.6877(9) 8_546 ?
Al2 O6 1.7312(19) . ?
Al2 O7 1.7503(19) . ?
Al2 O3 1.7519(19) . ?
Al2 O5 1.7537(19) . ?
Al2 Ca1 3.2718(9) 7 ?
Ca1 O11 2.326(2) . ?
Ca1 O9 2.3785(19) . ?
Ca1 O10 2.431(3) 7 ?
Ca1 O4 2.4863(18) 7 ?
Ca1 O7 2.4972(18) 7 ?
Ca1 O5 2.5005(18) 8_546 ?
Ca1 O3 2.6048(19) 7 ?
Ca1 O7 3.0909(19) . ?
Ca1 Si2 3.1664(9) 2_554 ?
Ca1 Al2 3.2718(9) 7 ?
Ca1 Si2 3.4023(9) 8_556 ?
Ca1 Al1 3.6878(9) 8_556 ?
Ca1 H3 2.76(3) . ?
O1 Al1 1.7323(19) 2_554 ?
O3 Ca1 2.6048(19) 7 ?
O4 Si2 1.6251(19) 2_554 ?
O4 Al1 1.7632(19) 2_554 ?
O4 Ca1 2.4862(18) 7 ?
O5 Si2 1.6334(18) 7_556 ?
O5 Ca1 2.5006(18) 8_556 ?
O7 Si2 1.6228(18) 8_556 ?
O7 Ca1 2.4972(18) 7 ?
O8 Si1 1.6384(12) 6_556 ?
O9 Al1 1.762(2) 7_556 ?
O9 H3 0.899(18) . ?
O10 Ca1 2.431(3) 7 ?
O10 H4 0.94(2) . ?
O10 H5 0.936(19) . ?
O11 H1 0.917(18) . ?
O11 H2 0.919(19) . ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
O1 Si1 O3 109.75(10) . . ?
O1 Si1 O2 111.35(10) . . ?
O3 Si1 O2 110.31(10) . . ?
O1 Si1 O8 109.03(10) . . ?
O3 Si1 O8 109.64(10) . . ?
O2 Si1 O8 106.69(7) . . ?
O6 Si2 O7 112.49(10) . 8_546 ?
O6 Si2 O4 110.44(10) . 2 ?
O7 Si2 O4 108.44(10) 8_546 2 ?
O6 Si2 O5 110.79(10) . 7_556 ?
O7 Si2 O5 102.54(9) 8_546 7_556 ?
O4 Si2 O5 111.91(10) 2 7_556 ?
O6 Si2 Ca1 130.40(8) . 2 ?
O7 Si2 Ca1 51.31(6) 8_546 2 ?
O4 Si2 Ca1 119.16(7) 2 2 ?
O5 Si2 Ca1 51.49(6) 7_556 2 ?
O6 Si2 Ca1 126.74(7) . 8_546 ?
O7 Si2 Ca1 65.06(7) 8_546 8_546 ?
O4 Si2 Ca1 43.39(7) 2 8_546 ?
O5 Si2 Ca1 121.84(7) 7_556 8_546 ?
Ca1 Si2 Ca1 91.41(2) 2 8_546 ?
O1 Al1 O2 111.67(9) 2 . ?
O1 Al1 O9 103.92(9) 2 7_556 ?
O2 Al1 O9 106.27(9) . 7_556 ?
O1 Al1 O4 111.28(9) 2 2 ?
O2 Al1 O4 109.32(9) . 2 ?
O9 Al1 O4 114.22(9) 7_556 2 ?
O1 Al1 Ca1 82.19(7) 2 8_546 ?
O2 Al1 Ca1 103.00(6) . 8_546 ?
O9 Al1 Ca1 145.03(7) 7_556 8_546 ?
O4 Al1 Ca1 35.96(6) 2 8_546 ?
O6 Al2 O7 110.04(10) . . ?
O6 Al2 O3 113.85(9) . . ?
O7 Al2 O3 100.71(9) . . ?
O6 Al2 O5 107.97(9) . . ?
O7 Al2 O5 111.91(9) . . ?
O3 Al2 O5 112.29(9) . . ?
O6 Al2 Ca1 119.26(7) . 7 ?
O7 Al2 Ca1 48.88(6) . 7 ?
O3 Al2 Ca1 52.44(6) . 7 ?
O5 Al2 Ca1 132.58(7) . 7 ?
O11 Ca1 O9 79.22(7) . . ?
O11 Ca1 O10 74.75(8) . 7 ?
O9 Ca1 O10 116.23(9) . 7 ?
O11 Ca1 O4 83.12(7) . 7 ?
O9 Ca1 O4 90.05(6) . 7 ?
O10 Ca1 O4 140.86(8) 7 7 ?
O11 Ca1 O7 148.86(7) . 7 ?
O9 Ca1 O7 127.54(7) . 7 ?
O10 Ca1 O7 101.29(8) 7 7 ?
O4 Ca1 O7 81.48(6) 7 7 ?
O11 Ca1 O5 143.49(7) . 8_546 ?
O9 Ca1 O5 90.60(6) . 8_546 ?
O10 Ca1 O5 78.81(7) 7 8_546 ?
O4 Ca1 O5 132.30(6) 7 8_546 ?
O7 Ca1 O5 61.10(6) 7 8_546 ?
O11 Ca1 O3 86.27(7) . 7 ?
O9 Ca1 O3 160.94(6) . 7 ?
O10 Ca1 O3 70.89(8) 7 7 ?
O4 Ca1 O3 75.89(6) 7 7 ?
O7 Ca1 O3 63.78(6) 7 7 ?
O5 Ca1 O3 108.35(6) 8_546 7 ?
O11 Ca1 O7 124.27(7) . . ?
O9 Ca1 O7 67.17(6) . . ?
O10 Ca1 O7 160.18(7) 7 . ?
O4 Ca1 O7 55.11(5) 7 . ?
O7 Ca1 O7 65.74(6) 7 . ?
O5 Ca1 O7 81.67(5) 8_546 . ?
O3 Ca1 O7 112.66(5) 7 . ?
O11 Ca1 Si2 166.50(6) . 2_554 ?
O9 Ca1 Si2 109.60(5) . 2_554 ?
O10 Ca1 Si2 91.98(6) 7 2_554 ?
O4 Ca1 Si2 106.55(4) 7 2_554 ?
O7 Ca1 Si2 30.48(4) 7 2_554 ?
O5 Ca1 Si2 30.74(4) 8_546 2_554 ?
O3 Ca1 Si2 87.03(4) 7 2_554 ?
O7 Ca1 Si2 69.20(4) . 2_554 ?
O11 Ca1 Al2 117.30(6) . 7 ?
O9 Ca1 Al2 153.96(5) . 7 ?
O10 Ca1 Al2 88.54(7) 7 7 ?
O4 Ca1 Al2 73.35(4) 7 7 ?
O7 Ca1 Al2 31.87(4) 7 7 ?
O5 Ca1 Al2 86.35(4) 8_546 7 ?
O3 Ca1 Al2 32.22(4) 7 7 ?
O7 Ca1 Al2 86.82(4) . 7 ?
Si2 Ca1 Al2 58.73(2) 2_554 7 ?
O11 Ca1 Si2 103.58(6) . 8_556 ?
O9 Ca1 Si2 77.44(5) . 8_556 ?
O10 Ca1 Si2 165.06(7) 7 8_556 ?
O4 Ca1 Si2 26.68(4) 7 8_556 ?
O7 Ca1 Si2 72.24(4) 7 8_556 ?
O5 Ca1 Si2 108.27(5) 8_546 8_556 ?
O3 Ca1 Si2 94.25(4) 7 8_556 ?
O7 Ca1 Si2 28.43(3) . 8_556 ?
Si2 Ca1 Si2 88.59(2) 2_554 8_556 ?
Al2 Ca1 Si2 79.01(2) 7 8_556 ?
O11 Ca1 Al1 62.00(6) . 8_556 ?
O9 Ca1 Al1 97.60(5) . 8_556 ?
O10 Ca1 Al1 117.98(7) 7 8_556 ?
O4 Ca1 Al1 24.61(4) 7 8_556 ?
O7 Ca1 Al1 95.34(4) 7 8_556 ?
O5 Ca1 Al1 154.50(5) 8_546 8_556 ?
O3 Ca1 Al1 64.41(4) 7 8_556 ?
O7 Ca1 Al1 79.42(4) . 8_556 ?
Si2 Ca1 Al1 124.73(2) 2_554 8_556 ?
Al2 Ca1 Al1 75.71(2) 7 8_556 ?
Si2 Ca1 Al1 51.051(19) 8_556 8_556 ?
O11 Ca1 H3 96.8(5) . . ?
O9 Ca1 H3 18.3(5) . . ?
O10 Ca1 H3 117.0(7) 7 . ?
O4 Ca1 H3 97.1(7) 7 . ?
O7 Ca1 H3 111.8(6) 7 . ?
O5 Ca1 H3 73.4(6) 8_546 . ?
O3 Ca1 H3 172.0(7) 7 . ?
O7 Ca1 H3 59.5(7) . . ?
Si2 Ca1 H3 91.4(5) 2_554 . ?
Al2 Ca1 H3 142.4(6) 7 . ?
Si2 Ca1 H3 77.9(7) 8_556 . ?
Al1 Ca1 H3 110.5(7) 8_556 . ?
Si1 O1 Al1 138.46(12) . 2_554 ?
Si1 O2 Al1 141.25(12) . . ?
Si1 O3 Al2 132.84(11) . . ?
Si1 O3 Ca1 121.00(9) . 7 ?
Al2 O3 Ca1 95.35(8) . 7 ?
Si2 O4 Al1 129.57(11) 2_554 2_554 ?
Si2 O4 Ca1 109.92(9) 2_554 7 ?
Al1 O4 Ca1 119.44(9) 2_554 7 ?
Si2 O5 Al2 129.66(11) 7_556 . ?
Si2 O5 Ca1 97.78(8) 7_556 8_556 ?
Al2 O5 Ca1 132.53(9) . 8_556 ?
Si2 O6 Al2 156.44(13) . . ?
Si2 O7 Al2 138.87(12) 8_556 . ?
Si2 O7 Ca1 98.21(8) 8_556 7 ?
Al2 O7 Ca1 99.25(8) . 7 ?
Si2 O7 Ca1 86.51(8) 8_556 . ?
Al2 O7 Ca1 118.83(8) . . ?
Ca1 O7 Ca1 114.25(6) 7 . ?
Si1 O8 Si1 129.88(16) 6_556 . ?
Al1 O9 Ca1 135.72(11) 7_556 . ?
Al1 O9 H3 117(2) 7_556 . ?
Ca1 O9 H3 106(2) . . ?
Ca1 O10 H4 105(5) 7 . ?
Ca1 O10 H5 130(3) 7 . ?
H4 O10 H5 115(5) . . ?
Ca1 O11 H1 114(2) . . ?
Ca1 O11 H2 139(3) . . ?
H1 O11 H2 104(3) . . ?

loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_site_symmetry_A
O10 H4 O8 0.94(2) 2.55(4) 3.429(3) 156(6) .
O11 H1 O1 0.917(18) 1.84(2) 2.714(3) 159(3) 8_556
O11 H2 O2 0.919(19) 1.89(2) 2.805(3) 172(4) 4_554
O10 H5 O2 0.936(19) 1.98(2) 2.887(3) 164(4) 2_564
O9 H3 O6 0.899(18) 1.96(2) 2.821(3) 160(3) .



