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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/8/10/40/8104020.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_8104020
loop_
_publ_author_name
'Ivashkevich, L.S.'
'Selevich, K.A.'
'Lesnikovich, A.I.'
'Selevich, A.F.'
'Lyakhov, A.S.'
_publ_section_title
;
 Two isostructural manganese(III) diphosphates, acid alpha-Mn H P2 O7 and
 double Mn Li P2 O7: crystal structure determination from x-ray powder
 diffraction data
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              115
_journal_page_last               121
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Li Mn O7 P2'
_chemical_name_systematic        'Li Mn P2 O7'
_space_group_IT_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                 109.404
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0018
_cell_length_b                   8.1616
_cell_length_c                   4.7267
_cell_volume                     254.769
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Ivashkevich_ZEKRDZ_2006_1961.cif
_cod_data_source_block           Li1Mn1O7P2
_cod_original_formula_sum        'Li1 Mn1 O7 P2'
_cod_database_code               8104020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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
O7 O-2 0.247 0.5669 0.585 1 0.0
O5 O-2 -0.0412 0.702 0.2 1 0.0
Li1 Li+1 0.8172 0.3812 0.783 1 0.0
P1 P+5 0.4061 0.4372 0.8119 1 0.0
O6 O-2 -0.1239 0.5694 0.623 1 0.0
Mn1 Mn+3 0.2344 0.25 0.217 1 0.0
P2 P+5 -0.0018 0.5568 0.414 1 0.0
O4 O-2 -0.011 0.4564 0.16 1 0.0
O3 O-2 0.352 0.3968 1.082 1 0.0
O2 O-2 0.5899 0.5481 0.897 1 0.0
O1 O-2 0.392 0.2963 0.595 1 0.0
