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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001653.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_1001653
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Chardon, J'
'Raveau, B'
_publ_section_title
;
A Mo(IV) monophosphate, Ba Mo (P O4)2, with the yavapaiite layer
structure
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              364
_journal_page_last               368
_journal_paper_doi               10.1006/jssc.1995.1227
_journal_volume                  116
_journal_year                    1995
_chemical_formula_structural     'Ba Mo (P O4)2'
_chemical_formula_sum            'Ba Mo O8 P2'
_chemical_name_systematic        'Barium phyllo-bis(phosphato)molybdate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.778(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.211(1)
_cell_length_b                   5.2757(6)
_cell_length_c                   7.816(2)
_cell_volume                     337.4
_refine_ls_R_factor_all          0.03
_cod_database_code               1001653
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Mo1 Mo4+ 2 c 0. 0. 0.5 1. 0 d
P1 P5+ 4 i 0.1294(2) 0.5 0.2899(2) 1. 0 d
O1 O2- 8 j 0.0242(4) 0.2610(6) 0.3123(4) 1. 0 d
O2 O2- 4 i 0.2652(5) 0.5 0.4392(6) 1. 0 d
O3 O2- 4 i 0.1862(6) 0.5 0.1122(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo4+ 4.000
P5+ 5.000
O2- -2.000
