#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/02/2020250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020250
loop_
_publ_author_name
'Cudennec, Y.'
'Riou, A.'
'Gerault, Y.'
_publ_section_title
;
 Manganese(II) hydrogenphosphate trihydrate
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1411
_journal_page_last               1412
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'H7 Mn O7 P'
_chemical_name_systematic        'Mn (H P O4) (H2 O)3'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.408
_cell_length_b                   10.863
_cell_length_c                   10.192
_cell_volume                     1152.329
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Cudennec_ACSCEE_1989_756.cif
_cod_data_source_block           H7Mn1O7P1
_cod_original_formula_sum        'H7 Mn1 O7 P1'
_cod_database_code               2020250
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
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
H2 H+1 0.107 0.294 -0.055 1 0.0
O3 O-2 0.1371 0.15 0.1698 1 0.0
H7 H+1 -0.015 -0.047 0.113 1 0.0
H1 H+1 0.169 0.324 -0.14 1 0.0
H3 H+1 0.29 0.487 0.181 1 0.0
H6 H+1 0.352 0.018 -0.0209 1 0.0
O2 O-2 -0.0433 0.1595 0.0077 1 0.0
H4 H+1 0.187 0.435 0.226 1 0.0
Mn1 Mn+2 0.29919 0.24726 0.08836 1 0.0
O4 O-2 -0.0356 -0.0098 0.1766 1 0.0
O6 O-2 0.2495 0.4195 0.1929 1 0.0
H5 H+1 0.37 0.112 -0.107 1 0.0
P1 P+5 -0.00753 0.13224 0.15078 1 0.0
O7 O-2 0.361 0.0906 -0.0354 1 0.0
O5 O-2 0.1637 0.3186 -0.0625 1 0.0
O1 O-2 -0.0872 0.2018 0.248 1 0.0
