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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/70/9007059.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_9007059
loop_
_publ_author_name
'Merli, M.'
'Pavese, A.'
'Ranzini, M.'
_publ_section_title
;
 Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the
 maximum entropy method and multipole refinements: comparison between methods
 Sample: multipole refinement
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              455
_journal_page_last               464
_journal_paper_doi               10.1007/s00269-002-0253-7
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Fe0.037 Mg0.963 O'
_chemical_name_mineral           Periclase
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.2163
_cell_length_b                   4.2163
_cell_length_c                   4.2163
_cell_formula_units_Z            4
_cell_volume                     74.954
_database_code_amcsd             0008644
_exptl_crystal_density_diffrn    3.675
_cod_original_formula_sum        '(Mg.963 Fe.037) O'
_cod_database_code               9007059
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg 0.00000 0.00000 0.00000 0.96300 0.00460
Fe 0.00000 0.00000 0.00000 0.03700 0.00460
O 0.00000 0.50000 0.50000 1.00000 0.00350
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008644
