#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000149.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_9000149
loop_
_publ_author_name
'Peacor, D. R.'
_publ_section_title
;Refinement of the crystal structure of a pyroxene of formula
 M1M2(Si1.5Al0.5)O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              31
_journal_page_last               41
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum
'Al0.64 Ca0.98 Fe0.22 Mg0.57 Mn0.01 Na0.01 O6 Si1.5 Ti0.07'
_chemical_name_mineral           Clinopyroxene
_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                 105.90
_cell_angle_gamma                90
_cell_length_a                   9.794
_cell_length_b                   8.906
_cell_length_c                   5.319
_cell_formula_units_Z            4
_cell_volume                     446.202
_database_code_amcsd             0000153
_exptl_crystal_density_diffrn    3.348
_cod_original_formula_sum
'Mg.57 Fe.22 Al.64 Ti.07 (Ca.98 Mn.01 Na.01) Si1.5 O6'
_cod_database_code               9000149
loop_
_space_group_symop_operation_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
Mg1 0.00000 0.09320 0.75000 0.57000
Fe1 0.00000 0.09320 0.75000 0.22000
Al1 0.00000 0.09320 0.75000 0.14000
Ti1 0.00000 0.09320 0.75000 0.07000
Ca2 0.00000 0.69570 0.75000 0.98000
Mn2 0.00000 0.69570 0.75000 0.01000
Na2 0.00000 0.69570 0.75000 0.01000
Si 0.21290 0.40720 0.77280 0.75000
Al 0.21290 0.40720 0.77280 0.25000
O1 0.38700 0.41220 0.86230 1.00000
O2 0.13790 0.24540 0.68110 1.00000
O3 0.14820 0.48110 0.00830 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000153
