#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000534.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_9000534
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;
 Effects of temperature and pressure on the crystal structure of forsterite
 T = -196 C, P = 1 atm
 olivine
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1280
_journal_page_last               1293
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.746
_cell_length_b                   10.18
_cell_length_c                   5.976
_cell_formula_units_Z            4
_cell_volume                     288.726
_database_code_amcsd             0000545
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      77.15
_exptl_crystal_density_diffrn    3.237
_cod_original_formula_sum        'Si Mg2 O4'
_cod_database_code               9000534
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si -0.00205 0.00105 0.00036 0.00024 0.00000 0.00000
Mg1 0.00023 0.00263 0.00036 0.00049 -0.00014 -0.00062
Mg2 0.00011 0.00210 0.00072 0.00000 0.00000 0.00000
O1 -0.00023 0.00263 0.00199 0.00122 0.00000 0.00000
O2 -0.00023 0.00053 0.00145 0.00000 0.00000 0.00000
O3 -0.00023 0.00210 0.00036 0.00000 0.00043 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.42610 0.09390 0.25000
Mg1 0.00000 0.00000 0.00000
Mg2 0.99140 0.27720 0.25000
O1 0.76610 0.09190 0.25000
O2 0.22020 0.44690 0.25000
O3 0.27770 0.16280 0.03330
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000545
