#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000204.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_9000204
loop_
_publ_author_name
'Morimoto, N.'
'Guven, N.'
_publ_section_title
;
 Refinement of the crystal structure of pigeonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1195
_journal_page_last               1209
_journal_volume                  55
_journal_year                    1970
_chemical_compound_source        'Isle of Mull, Scotland'
_chemical_formula_sum            'Ca0.18 Fe1.04 Mg0.78 O6 Si2'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.59
_cell_angle_gamma                90
_cell_length_a                   9.706
_cell_length_b                   8.950
_cell_length_c                   5.246
_cell_formula_units_Z            4
_cell_volume                     431.936
_database_code_amcsd             0000209
_exptl_crystal_density_diffrn    3.636
_cod_original_formula_sum        'Mg.78 Fe1.04 Ca.18 Si2 O6'
_cod_database_code               9000204
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.25080 0.65480 0.23280 0.72000
Fe1 0.25080 0.65480 0.23280 0.28000
Fe2 0.25640 0.01830 0.23080 0.76000
Ca2 0.25640 0.01830 0.23080 0.18000
Mg2 0.25640 0.01830 0.23080 0.06000
SiA 0.04270 0.33980 0.27970 1.00000
SiB 0.55040 0.83670 0.23720 1.00000
O1A 0.86590 0.34040 0.17150 1.00000
O2A 0.12200 0.49700 0.33060 1.00000
O3A 0.10370 0.26330 0.57790 1.00000
O1B 0.37430 0.83420 0.13440 1.00000
O2B 0.62900 0.98770 0.37650 1.00000
O3B 0.60530 0.70870 0.47730 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000209
