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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014296.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_9014296
loop_
_publ_author_name
'Boudin, S.'
'Grandin, A.'
'Labbe, P.'
'Raveau, B.'
_publ_section_title
;
 (NH4)2(VO)(VP)O7, a layered structure comprising tetrahedral VPO7 groups
 _cod_database_code 1001731
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2668
_journal_page_last               2670
_journal_paper_doi               10.1107/S0108270196007883
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'N2 O8 P1.02 V1.98'
_space_group_IT_number           100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.6233
_cell_length_b                   8.6233
_cell_length_c                   5.6384
_cell_formula_units_Z            2
_cell_volume                     419.279
_database_code_amcsd             0010309
_exptl_crystal_density_diffrn    2.285
_cod_duplicate_entry             1001731
_cod_original_formula_sum        'P1.02 V1.98 O8 N2'
_cod_database_code               9014296
_amcsd_formula_title             (NH4)2(VO)(VP)O7
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
-y,x,z
1/2+x,1/2-y,z
-x,-y,z
1/2+y,1/2+x,z
y,-x,z
1/2-x,1/2+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
P1 0.01100 0.01100 0.00680 -0.00400 0.00000 0.00000
V1 0.00760 0.00760 0.02500 -0.00040 -0.00590 0.00590
V2 0.01080 0.01080 0.01830 0.00000 0.00000 0.00000
O1 0.03000 0.03000 0.02300 0.00000 0.00000 0.00000
O2 0.02290 0.02290 0.02000 0.00380 0.00030 -0.00030
O3 0.01340 0.03100 0.03400 0.00650 -0.00080 -0.00970
O4 0.05900 0.05900 0.01700 -0.01600 0.00000 0.00000
N1 0.04900 0.04900 0.02900 0.02600 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P1 0.36969 0.13031 0.06353 0.51000
V1 0.36969 0.13031 0.06353 0.49000
V2 0.00000 0.00000 0.05930 1.00000
O1 0.50000 0.50000 0.34360 1.00000
O2 0.36990 0.13010 0.34400 1.00000
O3 0.70190 0.41690 -0.04020 1.00000
O4 0.50000 0.00000 -0.03500 1.00000
N1 0.17010 0.32990 0.58500 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010309
