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#$Date: 2022-09-28 14:56:03 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101344
loop_
_publ_author_name
'Pilati, T.'
'Demartin, F.'
'Gramaccioli, C. M.'
_publ_section_title
;
 Thermal parameters for minerals of the olivine group: their
 implication on vibrational spectra, thermodynamic functions and
 transferable force fields
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              721
_journal_page_last               733
_journal_paper_doi               10.1107/S0108768194014382
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ca Mg O4 Si'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.1098(11)
_cell_length_b                   6.3894(9)
_cell_length_c                   4.8281(5)
_cell_volume                     342.72(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0482.cif
_cod_data_source_block           cr0482a
_cod_original_cell_volume        342.7
_cod_original_formula_sum        'Ca1 Mg1 O4 Si1'
_cod_database_code               2101344
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg .0 .0 .0
Ca .27684(2) .25 -.02255(5)
Si .08156(3) .25 .41098(7)
O1 .07767(8) .25 -.2543(2)
O2 .44901(8) .25 .2460(2)
O3 .14753(5) .04570(10) .27330(10)