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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009749.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_9009749
loop_
_publ_author_name
'Bouloux, J. C.'
'Milosevic, I.'
'Galy, J.'
_publ_section_title
;
 Les hypovanadates de magnesium MgVO3 et MgV2O5. Structure
 cristalline de MgVO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              393
_journal_page_last               398
_journal_volume                  16
_journal_year                    1976
_chemical_formula_structural     MgVO3
_chemical_formula_sum            'Mg O3 V'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.243
_cell_length_b                   10.028
_cell_length_c                   5.290
_cell_volume                     278.131
_exptl_crystal_density_diffrn    2.943
_[local]_cod_chemical_formula_sum_orig 'Mg V O3'
_cod_database_code               9009749
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
Mg 0.00668 0.00713 0.00269 0.00000 0.00000 0.00081
V 0.00460 0.00408 0.00581 0.00000 0.00000 0.00027
O1 0.00599 0.00968 0.00496 0.00133 0.00787 -0.00040
O2 0.02535 0.00509 0.01318 0.00000 0.00000 0.00376
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.00000 0.42670 0.00000
V 0.00000 0.06860 0.01100
O1 0.23830 -0.00500 0.26400
O2 0.00000 0.23300 0.02500
_journal_paper_doi 10.1016/0022-4596(76)90056-6