#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011950.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_9011950
loop_
_publ_author_name
'Dickens, B.'
'Brown, W. E.'
_publ_section_title
;
 The crystal structure of Ca5(PO4)2SiO4 (silico-carnotite)
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              1
_journal_page_last               27
_journal_volume                  16
_journal_year                    1971
_chemical_formula_structural     Ca5(PO4)2SiO4
_chemical_formula_sum            'Ca5 O12 P2 Si'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.737
_cell_length_b                   15.508
_cell_length_c                   10.132
_cell_volume                     1058.565
_database_code_amcsd             0015639
_exptl_crystal_density_diffrn    3.027
_cod_original_formula_sum        'Ca5 P2 Si O12'
_cod_database_code               9011950
_amcsd_formula_title             Ca5(PO4)2SiO4
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.01330 0.00798 0.02862 0.00000 0.00418 0.00000
Ca2 0.01216 0.00988 0.00874 0.00064 0.00304 0.00240
Ca3 0.00747 0.00697 0.01064 0.00051 0.00215 -0.00127
PM 0.01216 0.00101 0.00329 0.00000 -0.00114 0.00000
PG 0.00633 0.00481 0.00582 0.00481 0.00038 0.00051
SiG 0.00633 0.00481 0.00582 0.00481 0.00038 0.00051
O1 0.02280 0.01646 0.02533 0.00000 -0.01013 0.00000
O2 0.01773 0.01089 0.01013 0.00000 0.00025 0.00000
O3 0.03293 0.00810 0.01026 -0.00304 0.00443 0.00190
O4 0.01317 0.00760 0.01279 0.00215 0.00177 0.00139
O5 0.00608 0.00899 0.01165 -0.00152 0.00025 0.00114
O6 0.01368 0.00620 0.00925 0.00190 0.00101 0.00025
O7 0.00659 0.02014 0.01228 -0.00101 -0.00051 0.00165
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.04010 0.25000 0.18400 1.00000
Ca2 0.16850 -0.10770 0.16430 1.00000
Ca3 0.36800 0.09220 0.06470 1.00000
PM 0.02530 0.25000 0.57780 1.00000
PG 0.35120 0.07170 0.36880 0.50000
SiG 0.35120 0.07170 0.36880 0.50000
O1 0.25640 0.25000 0.57910 1.00000
O2 -0.06790 0.25000 0.43590 1.00000
O3 -0.04410 0.16600 0.64590 1.00000
O4 0.40800 -0.00580 0.27410 1.00000
O5 0.18770 0.04340 0.47430 1.00000
O6 0.27400 0.14870 0.27710 1.00000
O7 0.53080 0.11110 0.45420 1.00000