#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012515
loop_
_publ_author_name
'Lightfoot, P.'
'Cheetham, A. K.'
'Sleight, A. W.'
_publ_section_title
;
 Structure of MnPO4*H2O by synchrotron X-ray powder diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3544
_journal_page_last               3547
_journal_paper_doi               10.1021/ic00268a025
_journal_volume                  26
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mn O5 P'
_chemical_name_mineral           Serrabrancaite
_space_group_IT_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                 112.3
_cell_angle_gamma                90
_cell_length_a                   6.912
_cell_length_b                   7.470
_cell_length_c                   7.357
_cell_formula_units_Z            4
_cell_volume                     351.451
_database_code_amcsd             0012696
_exptl_crystal_density_diffrn    3.174
_cod_original_formula_sum        'Mn P O5 H2'
_cod_database_code               9012515
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn 0.00924 0.00823 0.00340 0.00227 0.00251 0.00100
P 0.01380 0.00608 0.00948 0.00000 0.00633 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.25000 0.25000 0.00000 ?
P 0.00000 0.41760 0.25000 ?
O1 0.45880 0.20140 -0.09950 0.00532
O2 0.30720 -0.03590 -0.34730 0.00431
O3 0.00000 -0.09950 0.25000 0.00621
H 0.07500 -0.01400 0.19700 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012696
