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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011238
loop_
_publ_author_name
'Warren, B E'
'Modell, D I'
_publ_section_title              'The Structure of Enstatite, Mg Si O3'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              1
_journal_page_last               14
_journal_volume                  75
_journal_year                    1930
_chemical_compound_source        'from Mt. Dore, Auvergne, France'
_chemical_formula_structural     'Fe.3 Mg.7 Si O3'
_chemical_formula_sum            'Fe0.3 Mg0.7 O3 Si'
_chemical_name_mineral           Hypersthene
_chemical_name_systematic        'Magnesium iron(II) silicate *'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.2
_cell_length_b                   8.86
_cell_length_c                   5.2
_cell_volume                     838.5
_database_code_amcsd             0018104
_exptl_crystal_density_diffrn    3.481
_exptl_crystal_density_meas      3.39
_cod_original_formula_sum        'Fe.3 Mg.7 O3 Si'
_cod_database_code               1011238
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 8 c 0.13 0.33 0.37 0.7 0 d
Mg2 Mg2+ 8 c 0.13 -0.04 0.37 0.7 0 d
Fe1 Fe2+ 8 c 0.13 0.33 0.37 0.3 0 d
Fe2 Fe2+ 8 c 0.13 -0.04 0.37 0.3 0 d
Si1 Si4+ 8 c 0.03 -0.35 0.29 1. 0 d
Si2 Si4+ 8 c 0.22 -0.15 0.04 1. 0 d
O1 O2- 8 c 0.06 0.14 0.2 1. 0 d
O2 O2- 8 c 0.06 0.5 0.2 1. 0 d
O3 O2- 8 c 0.05 -0.25 0.05 1. 0 d
O4 O2- 8 c 0.19 0.35 0.06 1. 0 d
O5 O2- 8 c 0.19 0.01 0.05 1. 0 d
O6 O2- 8 c 0.2 -0.25 0.3 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Fe2+ 2.000
Si4+ 4.000
O2- -2.000