data_paracoquimbite

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2009-04-02T14:36
_audit_author_name                     paracoquimbite

_publ_contact_author_name            Juraj Majzlan
_publ_contact_author_address         Institute of Geosciences, Burgweg 11, D-07749 Jena, Germany


_publ_contact_author_email           Juraj.Majzlan@uni-jena.de
_publ_contact_author_phone           +49-3641-9-48700

_publ_requested_journal              American Mineralogist

_refine_ls_shift/su_max                5.27
_refine_ls_shift/su_mean               1.47
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           61
_refine_ls_goodness_of_fit_all         2.06
_refine_ls_number_restraints           8
_refine_ls_matrix_type                 full

_pd_char_particle_morphology      "trigonal platelets"

_chemical_name_systematic
;
Diiron(III) Tris(sulfate(V)) Nonahydrate
;
_chemical_formula_structural      Fe2 (S O4)3 (H2 O)9
_chemical_name_mineral            paracoquimbite
_chemical_formula_weight          562.12

_pd_phase_name                         paracoquimbite
_cell_length_a                         10.965807(15)
_cell_length_b                         10.965808
_cell_length_c                         51.46850(13)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           5359.85938
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "R -3"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
     101 +x+1/3,+y+2/3,+z+2/3 
     102 -y+1/3,x-y+2/3,+z+2/3 
     103 y-x+1/3,-x+2/3,+z+2/3 
    -101 -x+2/3,-y+1/3,-z+1/3 
    -102 +y+2/3,y-x+1/3,-z+1/3 
    -103 x-y+2/3,+x+1/3,-z+1/3 
     201 +x+2/3,+y+1/3,+z+1/3 
     202 -y+2/3,x-y+1/3,+z+1/3 
     203 y-x+2/3,-x+1/3,+z+1/3 
    -201 -x+1/3,-y+2/3,-z+2/3 
    -202 +y+1/3,y-x+2/3,-z+2/3 
    -203 x-y+1/3,+x+2/3,-z+2/3 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
FE      
Fe1     0.0          0.0          0.0          1.06244    Uiso   0.02934       3
FE      
Fe2     0.0          0.0          0.5          0.90699    Uiso   0.02934       3
FE      
Fe3     0.0          0.0          0.25084(17)  0.97706    Uiso   0.02934       6
FE      
Fe4     0.0          0.0          0.16684(14)  0.95003    Uiso   0.02934       6
FE      
Fe5     0.0          0.0          0.66574(13)  1.02099    Uiso   0.02934       6
S       
S1      0.2467(9)    0.4134(9)    0.87420(18)  0.97935    Uiso   0.03291      18
S       
S2      0.5784(11)   0.7510(10)   0.96037(17)  0.95928    Uiso   0.03291      18
O       
O1      0.3313(13)   0.3495(14)   0.8661(5)    1.03283    Uiso   0.02599      18
O       
O2      0.6612(15)   0.6785(15)   0.9714(5)    0.97499    Uiso   0.02599      18
O       
O3      0.1170(17)   0.3191(16)   0.88713(25)  0.96375    Uiso   0.02599      18
O       
O4      0.6843(16)   0.8904(17)   0.94948(25)  0.9781     Uiso   0.02599      18
O       
O5      0.2237(18)   0.4990(17)   0.85339(32)  0.94285    Uiso   0.02599      18
O       
O6      0.4978(19)   0.7761(19)   0.98000(31)  0.92051    Uiso   0.02599      18
O       
O7      0.3435(19)   0.5228(17)   0.89434(33)  0.87906    Uiso   0.02599      18
O       
O8      0.4832(15)   0.6704(16)   0.93769(30)  0.97598    Uiso   0.02599      18
O       
O9      0.1794(14)   0.0778(15)   0.85607(25)  1.06617    Uiso   0.02599      18
O       
O10     0.9222(14)   0.8225(15)   0.97808(26)  1.01163    Uiso   0.02599      18
O       
O11     0.4497(16)   0.1126(16)   0.90074(27)  0.94127    Uiso   0.02599      18
O       
O12     0.8864(16)   0.5486(16)   0.92972(26)  0.95681    Uiso   0.02599      18
O       
O13     0.5983(14)   0.4446(18)   0.85578(26)  1.05011    Uiso   0.02599      18
O       
O14     0.5724(18)   0.4153(15)   0.97524(26)  1.06815    Uiso   0.02599      18