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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/12/7221277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7221277
loop_
_publ_author_name
'Bauer Boechat, C.'
'Eon, J.G.'
'da Silva San Gil, R.A.'
'Malta Rossi, A.'
'de Castro Perez, C.A.'
_publ_section_title
;
 Structure of vanadate in calcium phosphate and vanadate apatite solid
 solutions
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4225
_journal_page_last               4230
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Ca10 H2 O26 V6'
_chemical_name_systematic        'Ca10 (V O4)6 (O H)2'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.7405
_cell_length_b                   9.7405
_cell_length_c                   7.004
_cell_volume                     575.492
_citation_journal_id_ASTM        PPCPFQ
_cod_data_source_file            BauerBoechat_PPCPFQ_2000_459.cif
_cod_data_source_block           H2Ca10O26V6
_cod_original_cell_volume        575.4921
_cod_original_formula_sum        'H2 Ca10 O26 V6'
_cod_database_code               7221277
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.6045 0.481 0.25 1 0.0
Ca2 Ca+2 0.2454 0.9986 0.25 1 0.0
O3 O-2 0.3431 0.253 0.0554 1 0.0
O1 O-2 0.3167 0.4858 0.25 1 0.0
Ca1 Ca+2 0.3333 0.6667 0.001 1 0.0
V1 V+5 0.3986 0.3705 0.25 1 0.0
O4 O-2 0 0 0.25 1 0.0
