#------------------------------------------------------------------------------
#$Date: 2016-11-26 10:54:50 +0200 (Sat, 26 Nov 2016) $
#$Revision: 188685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544668.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_1544668
loop_
_publ_author_name
'Kawahara, A.'
'Moritani, H.'
'Yamakawa, J.'
_publ_section_title
;
 LiNbO3, with anharmonic thermal vibration model
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              132
_journal_page_last               139
_journal_volume                  17
_journal_year                    1994
_chemical_formula_sum            'H O5 P Zn2'
_chemical_name_common            Zn2(OH)PO4
_chemical_name_mineral           Zn2(OH)PO4
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.099(1)
_cell_length_b                   8.325(1)
_cell_length_c                   5.966(1)
_cell_volume                     402.25(10)
_cod_data_source_file            Zn2OHPO4.cif
_cod_data_source_block           LiNbO3
_cod_original_formula_sum        'Zn2 H P O5'
_cod_database_code               1544668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Zn1 1.0 0.000000 0.000000 0.9961(4) Biso 1.150000 Zn
Zn2 1.0 0.000000 0.000000 0.5029(4) Biso 1.320000 Zn
Zn3 1.0 0.36490(10) 0.13770(10) 0.2442(4) Biso 0.980000 Zn
P 1.0 0.2502(2) 0.2614(2) 0.7512(7) Biso 0.970000 P
O1 1.0 0.2305(13) 0.1518(16) 0.9588(11) Biso 0.670000 O
O2 1.0 0.3823(7) 0.3766(7) 0.2452(18) Biso 1.190000 O
O3 1.0 0.1110(7) 0.3907(7) 0.7420(18) Biso 1.550000 O
O4 1.0 0.4167(7) 0.3539(7) 0.7451(18) Biso 0.950000 O
O5 1.0 0.2373(14) 0.154(2) 0.5402(13) Biso 1.400000 O
H 1.0 0.31(2) 0.44(2) 0.25(3) Biso 1.000000 H
