# This CIF contains crystallographic data of a paper accepted for publication
# in American Mineralogist 
# Journal of Earth and Planetary Materials
# by the Mineralogical Society of America

# Reference to the original publication can be found in the block
# data_American_Mineralogist

data_American_Mineralogist

_journal_name_full              'American Mineralogist'
_journal_year                   2023
_journal_volume                 108
_journal_page_first             1982
_journal_paper_doi              10.2138/am-2022-8757





# datablock Crocobelonite_2O_Rietveld

data_Crocobelonite_2O_Rietveld
# Rietveld refinement results for Crocobelonite-2O

#Chemical data
_chemical_name_mineral          'Crocobelonite-2O'
_chemical_compound_source
;
Daba-Siwaqa pyrometamorphic complex,
Jizah District, Amman Governorate, Jordan
;
_chemical_name_systematic
;
Calcium Diiron(III) Oxide Diphosphate
;
_chemical_formula_analytical
;
Ca1.02 Fe 1.94 Mg 0.05 Al0.02 P1.98 Si0.02 O9.00
;
_chemical_formula_structural    'Ca Fe2 O (P O4)2'
_chemical_formula_sum           'Ca1 Fe2 O9 P2'

# Unit cell
_cell_length_a                  14.2757(1)
_cell_length_b                  6.3832(1)
_cell_length_c                  7.3169(1)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    666.76(1)
_cell_formula_units_Z           4

# Experimental details
_pd_calc_method  "Rietveld Refinement"
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           CoK\a  
_diffrn_radiation_wavelength     1.79021 
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type      'Diffractometer'
_diffrn_detector_type                'Imaging plate'
_pd_meas_scan_method                 'simultaneous'

_pd_meas_number_of_points         13700
_pd_meas_2theta_range_min         3.00000
_pd_meas_2theta_range_max         140.00000
_pd_meas_2theta_range_inc         0.010000

_pd_proc_2theta_range_min               10.000
_pd_proc_2theta_range_max              133.000
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.79021
 
_pd_proc_ls_profile_function      'Modified Pseudo-Voight'
_pd_proc_ls_background_function   '20-coefficient Chebychev polynomial'

_pd_proc_ls_prof_R_factor                0.66
_pd_proc_ls_prof_wR_factor               0.94
_pd_proc_ls_prof_wR_expected             0.21
 
_pd_proc_ls_prof_cR_factor               8.34
_pd_proc_ls_prof_cwR_factor              6.10
_pd_proc_ls_prof_cwR_expected            1.34
 
_pd_proc_ls_prof_chi2                 4.55
_refine_ls_goodness_of_fit_all        4.55
 
_refine_ls_R_I_factor                 0.71
_refine_ls_number_reflns              416
_refine_ls_number_parameters          40
_refine_ls_number_restraints          1

# Symmetry information
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number     62
_symmetry_cell_setting          orthorhombic

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, y+1/2, -z '
	 '-x+1/2, -y, z+1/2 '
	 '-x+1/2, y+1/2, z+1/2 '
	 'x, -y+1/2, z '
	 '-x, -y, -z '
	 'x+1/2, -y+1/2, -z+1/2 '
	 'x+1/2, y, -z+1/2 '

# Structural data
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Ca1 Ca 4 c 0.21914(7) 0.25 0.11388(17) 1 2.23(3)
Fe1 Fe 4 c 0.37987(9) 0.75 0.14888(18) 1 2.95(2)
Fe2 Fe 4 a 0 0.5 0 1 2.95(2)
P1 P   4 c 0.19002(11) 0.75 0.1106(3) 1 2.53(3)
P2 P   4 c 0.43151(11) 0.25 0.1334(3) 1 2.53(3)
O1 O   8 d 0.36474(12) 0.4356(3) 0.1157(3) 1 2.07(3)
O2 O   4 c 0.2618(2) 0.75 -0.0499(4) 1 2.07(3)
O3 O   4 c 0.4895(3) 0.75 0.0115(5) 1 2.07(3)
O4 O   4 c 0.24936(19) 0.75 0.2855(4) 1 2.07(3)
O5 O   4 c 0.4435(3) 0.75 0.3723(5) 1 2.07(3)
O6 O   4 c -0.0194(2) 0.25 0.1756(4) 1 2.07(3)
O7 O   8 d 0.12722(12) 0.5533(5) 0.1077(2) 1 2.07(3)

# End of datablock Crocobelonite_2O_Rietveld


