#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000314.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_9000314
loop_
_publ_author_name
'Brown G E'
'Prewitt C T'
_publ_section_title
;
 High-temperature crystal chemistry of hortonolite
 sample #12018 at T = 24 C
 Note: variety hortonolite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              577
_journal_page_last               587
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca0.01 Fe0.35 Mg1.64 O4 Si'
_chemical_name_mineral           Forsterite
_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                   4.771
_cell_length_b                   10.274
_cell_length_c                   6.011
_cell_volume                     294.643
_diffrn_ambient_temperature      297.15
_[local]_cod_chemical_formula_sum_orig 'Si Mg1.64 Fe.35 Ca.01 O4'
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si 0.42700 0.09460 0.25000 1.00000
Mg1 0.00000 0.00000 0.00000 0.81400
Fe1 0.00000 0.00000 0.00000 0.18600
Mg2 0.98880 0.27780 0.25000 0.82600
Fe2 0.98880 0.27780 0.25000 0.16400
Ca2 0.98880 0.27780 0.25000 0.01000
O1 0.76610 0.09180 0.25000 1.00000
O2 0.21940 0.44820 0.25000 1.00000
O3 0.27950 0.16340 0.03360 1.00000
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 0.00242 0.00428 0.00513 0.00025 0.00000 0.00000
Mg1 0.00311 0.00642 0.00494 0.00000 -0.00058 -0.00125
Fe1 0.00311 0.00642 0.00494 0.00000 -0.00058 -0.00125
Mg2 0.00507 0.00374 0.00549 0.00025 0.00000 0.00000
Fe2 0.00507 0.00374 0.00549 0.00025 0.00000 0.00000
Ca2 0.00507 0.00374 0.00549 0.00025 0.00000 0.00000
O1 0.00334 0.00749 0.00696 0.00050 0.00000 0.00000
O2 0.00473 0.00535 0.00732 0.00000 0.00000 0.00000
O3 0.00530 0.00749 0.00732 0.00025 -0.00029 0.00156
_cod_database_code 9000314