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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012400.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_9012400
loop_
_publ_author_name
'Kolitsch, U.'
'Pring, A.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Johntomaite, a new member of the bjarebyite group of barium phosphates:
 description and structure refinement
 Locality: Spring Creek copper mine, southern Flinders Ranges, South Australia
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              1
_journal_page_last               14
_journal_volume                  70
_journal_year                    2000
_chemical_formula_sum            'Ba Ca0.3 Fe3.7 H3 O15 P3'
_chemical_name_mineral           Johntomaite
_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                 100.21
_cell_angle_gamma                90
_cell_length_a                   9.200
_cell_length_b                   12.369
_cell_length_c                   5.003
_cell_volume                     560.300
_exptl_crystal_density_diffrn    4.101
_[local]_cod_chemical_formula_sum_orig 'Ba Fe3.7 Ca.3 P3 O15 H3'
_cod_database_code               9012400
_amcsd_database_code             AMCSD#0013115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
Ba 0.00960 0.01630 0.00930 0.00000 0.00210 0.00000
Fe1 0.00900 0.01230 0.01280 0.00080 0.00220 0.00013
Ca 0.00900 0.01230 0.01280 0.00080 0.00220 0.00013
Fe2 0.00810 0.01060 0.00740 0.00000 0.00260 -0.00010
P1 0.00640 0.01220 0.00460 0.00000 0.00200 0.00000
P2 0.00730 0.01210 0.00480 0.00040 0.00120 0.00040
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 0.54487 0.75000 0.73958 1.00000 0.01170
Fe1 0.29720 -0.10945 0.20860 0.85000 0.01140
Ca 0.29720 -0.10945 0.20860 0.15000 0.01140
Fe2 0.09465 0.39959 0.13620 1.00000 0.00850
P1 0.16020 0.75000 0.68090 1.00000 0.00760
P2 0.33800 0.44172 0.71170 1.00000 0.00800
O1 0.27550 0.75000 0.94100 1.00000 0.02200
O2 0.24000 0.75000 0.43800 1.00000 0.00950
O3 0.06260 0.64900 0.67420 1.00000 0.01310
O4 0.37150 0.55290 0.61100 1.00000 0.01480
O5 0.26790 0.45510 0.97450 1.00000 0.01370
O6 0.23060 0.38160 0.49130 1.00000 0.01480
O7 0.47440 0.37020 0.79000 1.00000 0.01190
O-H8 0.13340 0.25000 0.00100 1.00000 0.01300
O-H9 0.06220 0.56030 0.19300 1.00000 0.00970