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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/9/01/59/9015963.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_9015963
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of kulanite
 Note: occupancies of M1 and M2 have been switched, as noted by authors, 2006
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              15
_journal_page_last               19
_journal_volume                  32
_journal_year                    1994
_chemical_compound_source        'Rapid Creek, Yukon, Canada'
_chemical_formula_sum            'Al1.88 Ba Fe1.3 H3 Mg0.62 Mn0.08 O15 P3'
_chemical_name_mineral           Kulanite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.48
_cell_angle_gamma                90
_cell_length_a                   9.014
_cell_length_b                   12.074
_cell_length_c                   4.926
_cell_formula_units_Z            2
_cell_volume                     527.178
_database_code_amcsd             0005343
_exptl_crystal_density_diffrn    3.881
_cod_original_formula_sum        'Ba Fe1.3 Mn.08 Mg.62 Al1.88 P3 H3 O15'
_cod_database_code               9015963
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
Ba 0.54695 0.75000 0.74102 1.00000 ?
FeM1 0.29518 -0.11021 0.20920 0.59000 ?
MnM1 0.29518 -0.11021 0.20920 0.04000 ?
MgM1 0.29518 -0.11021 0.20920 0.31000 ?
AlM2 0.09140 0.40046 0.12870 0.94000 ?
FeM2 0.09140 0.40046 0.12870 0.06000 ?
P1 0.15590 0.75000 0.68600 1.00000 ?
P2 0.33261 0.44177 0.70460 1.00000 ?
H1 0.11700 0.22800 -0.18600 0.50000 0.01000
H2 0.03400 0.59900 0.34600 1.00000 0.01000
O1 0.27810 0.75000 0.94710 1.00000 ?
O2 0.23130 0.75000 0.43250 1.00000 ?
O3 0.05950 0.64530 0.68650 1.00000 ?
O4 0.36790 0.55650 0.60990 1.00000 ?
O5 0.25810 0.45210 0.96680 1.00000 ?
O6 0.22660 0.38100 0.47000 1.00000 ?
O7 0.47370 0.37000 0.78810 1.00000 ?
O8 0.12360 0.25000 0.00670 1.00000 ?
O9 0.05930 0.55720 0.19070 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005343
