#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011446.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_9011446
loop_
_publ_author_name
'Kutoglu, A.'
_publ_section_title
;
 Kristallstruktur der calcium-vanadium-bronze CaxV4+2xV5+(2-2x)O5
 Note: z(Ca1) and z(O5) corrected
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              263
_journal_page_last               272
_journal_volume                  162
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca1.2 O10 V3.896'
_chemical_name_mineral           Straczekite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.87
_cell_angle_gamma                90
_cell_length_a                   11.805
_cell_length_b                   3.709
_cell_length_c                   9.270
_cell_formula_units_Z            2
_cell_volume                     397.205
_database_code_amcsd             0010852
_exptl_crystal_density_diffrn    3.399
_cod_original_cell_volume        397.206
_cod_original_formula_sum        'Ca1.2 V3.896 O10'
_cod_database_code               9011446
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
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
Ca1 0.00000 0.50000 0.50000 0.40000 0.04293
Ca2 0.18647 0.50000 0.49853 0.40000 0.01305
V1 0.09160 0.00000 0.15567 0.97390 0.00671
V2 0.29031 0.50000 0.15258 0.97390 0.00684
O1 0.12030 0.00000 0.33630 1.00000 0.01596
O2 0.11980 0.50000 0.12690 1.00000 0.01127
O3 0.25400 0.00000 0.10620 1.00000 0.01089
O4 0.43850 0.50000 0.10390 1.00000 0.01203
O5 0.32690 0.50000 0.33260 1.00000 0.01697
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010852
