#------------------------------------------------------------------------------
#$Date: 2022-11-09 16:44:48 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000145.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_1000145
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title              'On the structure of Na5 V2 P3 O14 . (H2 O)'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              281
_journal_page_last               282
_journal_paper_doi               10.1006/jssc.1993.1033
_journal_volume                  102
_journal_year                    1993
_chemical_formula_structural     'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum            'H2 Na5 O15 P3 V2'
_chemical_name_systematic
;
Pentasodium phyllo-triphosphatodivanadate(IV) hydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.134(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3089(4)
_cell_length_b                   20.10379(80)
_cell_length_c                   5.1172(5)
_cell_volume                     648.9
_refine_ls_R_factor_all          0.025
_cod_database_code               1000145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V4+ 4 b 0.5 0.84891(3) 0.5 1. 0 d
P1 P5+ 4 b 0.0028(2) 0.81446(4) 0.5001(3) 1. 0 d
P2 P5+ 2 a 0.3500(3) 0. 0.4582(3) 1. 0 d
Na1 Na1+ 4 b 0.1687(5) 0.9142(1) 0.9905(5) 1. 0 d
Na2 Na1+ 4 b 0.7458(3) 0.7599(1) 0.0239(4) 1. 0 d
Na3 Na1+ 2 a 0.8213(5) 0. 0.4045(8) 1. 0 d
O1 O2- 2 a 0.758(1) 0. 0.904(2) 1. 2 d
O2 O2- 4 b 0.0147(5) 0.8112(1) 0.7948(7) 1. 0 d
O3 O2- 4 b 0.5003(6) 0.8456(2) 0.8164(7) 1. 0 d
O4 O2- 4 b 0.8059(5) 0.8524(1) 0.3985(7) 1. 0 d
O5 O2- 4 b 0.4997(5) 0.7565(2) 0.3750(6) 1. 0 d
O6 O2- 4 b 0.1961(5) 0.8504(1) 0.3887(7) 1. 0 d
O7 O2- 4 b 0.4979(5) 0.9404(1) 0.3882(7) 1. 0 d
O8 O2- 2 a 0.1531(7) 0. 0.2846(9) 1. 0 d
O9 O2- 2 a 0.3044(9) 0. 0.746(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T16:40:00+02:00
;
 Removed the 'H1' dummy atom site since the hydrogen atoms which it represents
 are already marked using the '_atom_site_attached_hydrogens' data item.
;
