#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001033.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_9001033
loop_
_publ_author_name
'McCormick, T. C.'
_publ_section_title
;
 Crystal-chemical aspects of nonstoichiometric pyroxenes
 Sample: Vacancy model I
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1434
_journal_page_last               1440
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
'Al0.758 Ca0.286 Fe0.082 Mg0.205 Na0.602 O6 Si2'
_chemical_name_mineral           Omphacite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.23
_cell_angle_gamma                90
_cell_length_a                   9.501
_cell_length_b                   8.654
_cell_length_c                   5.238
_cell_formula_units_Z            4
_cell_volume                     411.350
_database_code_amcsd             0001055
_exptl_crystal_density_diffrn    3.350
_cod_original_formula_sum        'Fe.082 Al.758 Mg.205 Ca.286 Na.602 Si2 O6'
_cod_database_code               9001033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.00000 0.90540 0.25000 0.08200
Al1 0.00000 0.90540 0.25000 0.75800
Mg1 0.00000 0.90540 0.25000 0.13600
Ca2 0.00000 0.30090 0.25000 0.28600
Mg2 0.00000 0.30090 0.25000 0.06900
Na2 0.00000 0.30090 0.25000 0.60200
Si 0.28947 0.09297 0.22831 1.00000
O1 0.11043 0.07790 0.13090 1.00000
O2 0.36080 0.26010 0.30050 1.00000
O3 0.35291 0.01080 0.00340 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001055
