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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009311.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_9009311
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of childrenite from Tavistock (SW England),
 Ch89Eo11 term of childrenite-eosphorite series
 Note: this is the prefered model
 Locality: Tavistock, SW England
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              263
_journal_page_last               271
_journal_volume                  1984
_journal_year                    1984
_chemical_formula_sum            'Al Fe0.89 H4 Mn0.11 O7 P'
_chemical_name_mineral           Childrenite
_space_group_IT_number           41
_space_group_name_Hall           'B 2 -2ab'
_space_group_name_H-M_alt        'B b e 2'
_symmetry_space_group_name_Hall  'B 2 -2ab'
_symmetry_space_group_name_H-M   'B b e 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.395
_cell_length_b                   13.394
_cell_length_c                   6.918
_cell_formula_units_Z            8
_cell_volume                     963.197
_exptl_crystal_density_diffrn    3.168
_cod_original_cell_volume        963.198
_cod_original_sg_symbol_H-M      'B b a 2'
_cod_original_formula_sum        '(Fe.89 Mn.11) Al P O7 H4'
_cod_database_code               9009311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
1/2-x,1/2+y,z
-x,1/2+y,1/2+z
1/2+x,1/2-y,z
+x,1/2-y,1/2+z
-x,-y,z
1/2-x,-y,1/2+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
Fe 0.13290 0.24990 0.24950 0.89000 0.00785
Mn 0.13290 0.24990 0.24950 0.11000 0.00785
Al 0.24830 -0.00030 0.25000 1.00000 0.00532
P 0.37770 0.33240 0.00000 1.00000 0.00443
O1 0.26430 0.25770 -0.00240 1.00000 0.00785
O2 0.00760 0.22140 0.00120 1.00000 0.00760
O3 0.25360 0.04870 0.00490 1.00000 0.00621
O4 0.10990 0.40850 0.18010 1.00000 0.00583
O4a -0.11270 -0.40480 -0.18550 1.00000 0.00899
O5 0.13020 0.60110 0.31780 1.00000 0.00431
O5a -0.13200 -0.60050 -0.32000 1.00000 0.01001
H1 0.27900 0.10700 0.00000 1.00000 0.03420
H2 0.03600 0.41600 0.22500 1.00000 0.02280
H3 0.10000 0.40600 0.04800 1.00000 0.04053
H4 -0.03600 -0.41600 -0.22500 1.00000 0.03546
_database_code_amcsd 0014785
