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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016935.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_9016935
loop_
_publ_author_name
'Diego Gatta, G.'
'Nenert, G.'
'Vignola, P.'
_publ_section_title
;
 Coexisting hydroxyl groups and H2O molecules in minerals:
 A single-crystal neutron diffraction study of eosphorite, MnAlPO4(OH)2*H2O
 Note: T = 20 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1297
_journal_page_last               1301
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Chamachhu, Skarda district, Baltistan, Pakistan'
_chemical_formula_sum            'Al Fe0.056 H3.994 Mn0.943 O7 P'
_chemical_name_mineral           Eosphorite
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.9263
_cell_length_b                   10.4356
_cell_length_c                   13.5234
_cell_formula_units_Z            8
_cell_volume                     977.473
_database_code_amcsd             0019910
_diffrn_ambient_temperature      20
_exptl_crystal_density_diffrn    3.112
_cod_data_source_file            inputs/fixed/downloads/05/05563.cif
_cod_data_source_block           05563
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        '(Mn.943 Fe.056) Al P O7 H3.994'
_cod_database_code               9016935
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn 0.25000 0.13423 0.25000 0.94350 0.00630
Fe 0.25000 0.13423 0.25000 0.05650 0.00630
Al 0.25000 0.25000 0.00000 1.00000 0.00640
P 0.00000 0.37739 0.33377 1.00000 0.00496
O1 0.00000 0.26580 0.25871 1.00000 0.00642
O2 0.00000 0.00716 0.21941 1.00000 0.00573
O3 0.00000 0.25178 0.04931 1.00000 0.00591
O4 0.18076 0.11057 0.40962 1.00000 0.00629
O5 0.31912 0.13209 0.60046 1.00000 0.00612
H1 0.23517 0.02445 0.42046 0.99000 0.01920
H2 0.02866 0.10127 0.41045 0.50700 0.01650
H3 0.00000 0.28409 0.11668 1.00000 0.02350
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019910
