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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001429.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_1001429
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
A novel family of mixed valence molybdenum phosphates with a Nasicon
structure, AMo₂P₃O₁₂ (A= Ca, Sr, Ba)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              45
_journal_page_last               51
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     'Ba Mo2 (P O4)3'
_chemical_formula_sum            'Ba Mo2 O12 P3'
_chemical_name_systematic        'Barium molybdenum phosphate (1/2/3)'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.399(2)
_cell_length_b                   8.399(2)
_cell_length_c                   23.895(7)
_cell_volume                     1459.8
_refine_ls_R_factor_all          0.06
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               1001429
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-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+ 6 b 0. 0. 0. 1. 0 d
Mo1 Mo4+ 12 c 0. 0. 0.15049(7) 1. 0 d
P1 P5+ 18 e 0.2866(6) 0. 0.25 1. 0 d
O1 O2- 36 f 0.048(2) 0.217(2) 0.1972(6) 1. 0 d
O2 O2- 36 f 0.193(2) 0.171(2) 0.0947(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo4+ 3.500
P5+ 5.000
O2- -2.000
