#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000434
loop_
_publ_author_name
'Calvo, C.'
'Gopal, R.'
_publ_section_title
;
 The crystal structure of whitlockite from the Palermo quarry
;
_journal_name_full               'American Mineralogist'
_journal_page_first              120
_journal_page_last               133
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'Ca9.095 Fe0.413 Mg0.587 O28 P7'
_chemical_name_mineral           Whitlockite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.330
_cell_length_b                   10.330
_cell_length_c                   37.103
_cell_formula_units_Z            6
_cell_volume                     3428.785
_database_code_amcsd             0000445
_exptl_crystal_density_diffrn    3.099
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        '(Mg.587 Fe.413) Ca9.095 P7 O28'
_cod_database_code               9000434
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.58700 ?
Fe 0.00000 0.00000 0.00000 0.41300 ?
Ca1 0.27940 0.14570 0.56640 1.00000 ?
Ca2 0.38710 0.17940 0.76870 1.00000 ?
Ca3 0.28870 0.15450 0.67370 1.00000 ?
Ca4 0.00000 0.00000 0.81250 0.09500 0.01900
P1 0.31660 0.14260 0.86520 1.00000 ?
P2 0.35010 0.15700 0.96830 1.00000 ?
P3 0.00000 0.00000 0.75470 0.81000 0.01000
P4 0.00000 0.00000 0.73440 0.19000 0.00200
O1 0.27280 0.09100 0.82610 1.00000 ?
O2 0.24560 0.23170 0.87880 1.00000 ?
O3 0.27290 0.00140 0.88740 1.00000 ?
O4 0.48890 0.24170 0.86980 1.00000 ?
O5 0.39910 0.04750 0.95500 1.00000 ?
O6 0.41580 0.40340 0.94760 1.00000 ?
O7 0.17790 0.07830 0.96420 1.00000 ?
O8 0.40130 0.19510 0.00800 1.00000 ?
O9 0.00000 0.00000 0.79820 0.81000 0.03800
O10 -0.01920 0.13090 0.74220 0.80900 0.01200
O11 0.00000 0.00000 0.69340 0.19000 0.01900
O12 -0.00010 0.13740 0.74990 0.19100 0.01200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000445
