#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000413.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_9000413
loop_
_publ_author_name
'Smyth, J. R.'
_publ_section_title
;
 The high temperature crystal chemistry of clinohypersthene
 T = 600 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1069
_journal_page_last               1082
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Ca0.032 Fe1.332 Mg0.636 O6 Si2'
_chemical_name_mineral           Clinohypersthene
_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                 109.16
_cell_angle_gamma                90
_cell_length_a                   9.762
_cell_length_b                   9.046
_cell_length_c                   5.268
_cell_formula_units_Z            4
_cell_volume                     439.432
_database_code_amcsd             0000423
_diffrn_ambient_temperature      873.15
_exptl_crystal_density_diffrn    3.677
_cod_original_formula_sum        'Mg.636 Fe1.332 Ca.032 Si2 O6'
_cod_database_code               9000413
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
_atom_site_U_iso_or_equiv
Mg1 0.24990 0.65200 0.23330 0.50700 0.02318
Fe1 0.24990 0.65200 0.23330 0.49300 0.02318
Fe2 0.25340 0.01410 0.22960 0.83900 0.02736
Mg2 0.25340 0.01410 0.22960 0.12900 0.02736
Ca2 0.25340 0.01410 0.22960 0.03200 0.02736
SiA 0.04350 0.34050 0.28330 1.00000 0.01330
SiB 0.55030 0.83590 0.24440 1.00000 0.02102
O1A 0.86810 0.34310 0.16560 1.00000 0.01646
O2A 0.12710 0.49180 0.33940 1.00000 0.02406
O3A 0.09970 0.26230 0.58010 1.00000 0.02533
O1B 0.37830 0.83250 0.13610 1.00000 0.02406
O2B 0.62900 0.98250 0.37990 1.00000 0.02406
O3B 0.60200 0.71160 0.49370 1.00000 0.02913
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000423
