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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/1/52/56/1525668.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_1525668
loop_
_publ_author_name
'Ben Taher, L.'
'Bulou, A.'
'Smiri, L.'
_publ_section_title
;
 Investigation of mixed divalent cation monophosphates: synthesis, crystal
 structure and vibrational study of Cd Ba2 (H P O4)2 (H2 P O4)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              97
_journal_page_last               105
_journal_volume                  161
_journal_year                    2001
_chemical_formula_sum            'Ba2 Cd H6 O16 P4'
_chemical_name_systematic        'Cd Ba2 (H P O4)2 (H2 P O4)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.434
_cell_length_b                   10.14
_cell_length_c                   12.298
_cell_volume                     666.433
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            BenTaher_JSSCBI_2001_1710.cif
_cod_data_source_block           H6Ba2Cd1O16P4
_cod_original_cell_volume        666.4326
_cod_original_formula_sum        'H6 Ba2 Cd1 O16 P4'
_cod_database_code               1525668
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
H1 H+1 0.72 0.976 0.457 1 0.0
Cd1 Cd+2 0 0 0 1 0.0
O7 O-2 0.3735 0.4432 0.1899 1 0.0
O5 O-2 0.4785 0.6608 0.2851 1 0.0
O1 O-2 0.762 0.9516 0.5167 1 0.0
P2 P+5 0.4147 0.51083 0.30196 1 0.0
O6 O-2 0.6374 0.4451 0.3756 1 0.0
P1 P+5 0.7654 0.80331 0.55301 1 0.0
H2 H+1 0.43 0.695 0.545 1 0.0
Ba1 Ba+2 0.13913 0.84601 0.3234 1 0.0
H3 H+1 0.6 0.669 0.261 1 0.0
O3 O-2 0.8417 0.803 0.6767 1 0.0
O4 O-2 -0.0709 0.7244 0.4901 1 0.0
O2 O-2 0.4834 0.7616 0.5193 1 0.0
O8 O-2 0.1772 0.5137 0.3496 1 0.0
