#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001767.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_1001767
loop_
_publ_author_name
'Ledain, S'
'Leclaire, A'
'Borel, M M'
'Raveau, B'
_publ_section_title              'Li Mo P2 O7'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1593
_journal_page_last               1594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Li Mo (P2 O7)'
_chemical_formula_sum            'Li Mo O7 P2'
_chemical_name_systematic        'Lithium molybdenum(III) diphosphate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 109.33(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8984(4)
_cell_length_b                   8.3919(8)
_cell_length_c                   7.034(1)
_cell_volume                     272.8
_refine_ls_R_factor_all          0.029
_cod_database_code               1001767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
Mo1 Mo3+ 2 a 0.21270(8) 0.5 0.22578(6) 1. 0 d
P1 P5+ 2 a 0.4030(3) 0.1806(2) 0.0289(2) 1. 0 d
P2 P5+ 2 a 0.7937(3) 0.2851(2) 0.4194(2) 1. 0 d
Li1 Li1+ 2 a 0.797(2) 0.364(1) 0.821(2) 1. 0 d
O1 O2- 2 a 0.0539(9) 0.3200(6) 0.3608(7) 1. 0 d
O2 O2- 2 a 0.3985(8) 0.6822(5) 0.0963(6) 1. 0 d
O3 O2- 2 a 0.1328(8) 0.7007(5) 0.3807(6) 1. 0 d
O4 O2- 2 a 0.6172(7) 0.4331(5) 0.4226(6) 1. 0 d
O5 O2- 2 a 0.2403(8) 0.3376(4) 0.0069(5) 1. 0 d
O6 O2- 2 a 0.5967(8) 0.1593(4) 0.2607(5) 1. 0 d
O7 O2- 2 a 0.7975(7) 0.5375(4) 0.0077(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Li1+ 1.000
O2- -2.000
