#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/15/1001516.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_1001516
loop_
_publ_author_name
'Leclaire, A'
'Chardon, J'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A new molybdenum(III) phosphate: BaMo~2~P~4~O~14~ isotypic with
BaM~2~P~4~O~14~ (M=Ti^III^,V^III^)
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              127
_journal_page_last               130
_journal_paper_doi               10.1002/zaac.19926170122
_journal_volume                  617
_journal_year                    1992
_chemical_formula_structural     'Ba (Mo2 (P2 O7)2)'
_chemical_formula_sum            'Ba Mo2 O14 P4'
_chemical_name_systematic
;
Barium tecto-dimolybdato(III)bis(diphosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.629(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8135(8)
_cell_length_b                   10.6407(7)
_cell_length_c                   9.8210(6)
_cell_volume                     1098.2
_exptl_crystal_density_meas      4.16
_refine_ls_R_factor_all          0.043
_cod_database_code               1001516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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+ 4 d 0.25 0.25 0.5 1. 0 d
Mo1 Mo3+ 4 e 0. 0.5483(2) 0.25 1. 0 d
Mo2 Mo3+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f 0.0564(4) 0.3080(4) 0.0577(4) 1. 0 d
P2 P5+ 8 f 0.2774(4) 0.4548(4) 0.1998(4) 1. 0 d
O1 O2- 8 f 0.065(1) 0.324(1) -0.093(1) 1. 0 d
O2 O2- 8 f -0.0373(9) 0.402(1) 0.099(1) 1. 0 d
O3 O2- 8 f 0.017(1) 0.176(1) 0.094(1) 1. 0 d
O4 O2- 8 f 0.193(1) 0.329(1) 0.159(1) 1. 0 d
O5 O2- 8 f 0.339(1) 0.488(1) 0.084(1) 1. 0 d
O6 O2- 8 f 0.183(1) 0.558(1) 0.213(1) 1. 0 d
O7 O2- 8 f 0.366(1) 0.414(1) 0.336(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo3+ 3.000
P5+ 5.000
O2- -2.000
