#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011138.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_9011138
loop_
_publ_author_name
'Bouloux, J. C.'
'Galy, J.'
_publ_section_title
;
 Les hypovanadates MV3O7 (M=Ca,Sr,Cd). Structure cristalline de CaV3O7
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1107/S0567740873002335
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O7 V3'
_chemical_name_mineral           Cavoite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.459
_cell_length_b                   5.295
_cell_length_c                   10.382
_cell_formula_units_Z            4
_cell_volume                     574.959
_database_code_amcsd             0009473
_exptl_crystal_density_diffrn    3.522
_cod_original_formula_sum        'Ca V3 O7'
_cod_database_code               9011138
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.41560 0.20110 0.25000 0.00963
V1 0.18760 0.21700 0.02050 0.00861
V2 0.21110 0.70820 0.25000 0.00811
O1 0.28000 0.47400 0.11900 0.01064
O2 0.27400 0.95100 0.11900 0.00925
O3 0.04200 0.23200 0.06500 0.01494
O4 0.06100 0.69800 0.25000 0.01646
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009473
