#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/34/9003419.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_9003419
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model low clinopx, closest-packed, ABABCACABCBC, with O3A-O3A-O3A
 angle = 240, O3B-O3B-O3B angle = 120, and model oxygen radius = 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 109.47
_cell_angle_gamma                90
_cell_length_a                   6.928
_cell_length_b                   6
_cell_length_c                   3.464
_cell_formula_units_Z            8
_cell_volume                     135.758
_database_code_amcsd             0003508
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9003419
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
Mg 0.25000 0.66667 0.16667
Mg 0.25000 0.00000 0.16667
SiA 0.06250 0.33333 0.37500
SiB 0.56250 0.83333 0.20833
O1A 0.87500 0.33333 0.25000
O2A 0.12500 0.50000 0.25000
O3A 0.12500 0.33333 0.75000
O1B 0.37500 0.83333 0.08333
O2B 0.62500 0.00000 0.41667
O3B 0.62500 0.66667 0.41667
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003508
