#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/44/9014475.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_9014475
loop_
_publ_author_name
'Shannon, R. D.'
'Calvo, C.'
_publ_section_title
;
 Refinement of the crystal structure of synthetic chervetite, Pb2V2O7
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              70
_journal_page_last               76
_journal_paper_doi               10.1139/v73-010
_journal_volume                  51
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O7 Pb2 V2'
_chemical_name_mineral           Chervetite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.935
_cell_angle_gamma                90
_cell_length_a                   13.3689
_cell_length_b                   7.1607
_cell_length_c                   7.1027
_cell_formula_units_Z            4
_cell_volume                     653.819
_database_code_amcsd             0019227
_exptl_crystal_density_diffrn    6.383
_cod_original_formula_sum        'Pb2 V2 O7'
_cod_database_code               9014475
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Pb1 0.06000 0.01620 0.01090 -0.00010 0.00110 0.00170
Pb2 0.01140 0.01990 0.00950 0.00190 0.00290 0.00120
V1 0.00700 0.00940 0.00630 -0.00250 0.00000 0.00000
V2 0.00560 0.00870 0.00620 -0.00030 -0.00100 0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 -0.13290 0.40884 0.05433 ?
Pb2 0.15435 0.19265 0.33445 ?
V1 0.10870 0.05910 -0.20150 ?
V2 -0.08500 0.32290 -0.38430 ?
O1 0.46210 0.37570 0.15310 0.01410
O2 0.15870 0.19460 0.00150 0.01760
O3 0.29000 0.47610 0.26910 0.01700
O4 0.46790 0.70140 0.40010 0.01650
O5 0.04880 0.50020 0.21560 0.01130
O6 0.15980 0.82360 0.30020 0.02030
O7 0.34630 0.08540 0.39800 0.01270
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019227
