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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/8/10/37/8103780.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_8103780
loop_
_publ_author_name
'Salvado, M.A.'
'Pertierra, P.'
'Barcina, L.M.'
'Llavona, R.'
'Garcia-Granda, S.'
'Rodriguez, J.'
_publ_section_title
;
 Hydrogen bond network of the layered phosphates gamma-(Zr (H2 P O4) (P
 O4) * 2(H2 O)) and gamma-(Hf (H2 P O4) (P O4) * 2(H2 O)) determined by
 neutron powder diffraction
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              326
_journal_page_last               330
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'H6 O10 P2 Zr'
_chemical_name_systematic        'Zr (H2 P O4) (P O4) (H2 O)2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.663
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3746
_cell_length_b                   6.626
_cell_length_c                   12.3945
_cell_volume                     436.358
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Salvado_ZEKRDZ_2001_64.cif
_cod_data_source_block           H6O10P2Zr1
_cod_original_cell_volume        436.3584
_cod_original_formula_sum        'H6 O10 P2 Zr1'
_cod_database_code               8103780
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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
H3 H+1 0.144 0.186 0.706 1 0.0
P2 P+5 0.361 0.199 0.306 1 0.0
Zr1 Zr+4 0.792 0.25 0.1237 1 0.0
O8 O-2 0.429 0.287 0.423 1 0.0
P1 P+5 0.243 0.253 0.941 1 0.0
O2 O-2 0.193 0.063 0.866 1 0.0
O3 O-2 0.196 0.435 0.864 1 0.0
H4 H+1 -0.031 0.13 0.398 1 0.0
H5 H+1 0.2 0.328 0.606 1 0.0
H1 H+1 0.501 0.88 0.326 1 0.0
O10 O-2 0.135 0.582 0.552 1 0.0
H2 H+1 0.586 0.186 0.445 1 0.0
O7 O-2 0.362 0.955 0.325 1 0.0
O9 O-2 0.206 0.198 0.636 1 0.0
O4 O-2 0.515 0.251 0.0021 1 0.0
H6 H+1 0.025 0.607 0.478 1 0.0
O6 O-2 0.542 0.254 0.2355 1 0.0
O5 O-2 0.086 0.245 0.2659 1 0.0
O1 O-2 0.059 0.25 0.0256 1 0.0
