#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016103.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_9016103
loop_
_publ_author_name
'Averbuch-Pouchot M'
'Durif, A.'
_publ_section_title
;
 Crystal structure of barium cyclotriphosphate tetrahydrate, Ba3(PO9)3(H2O)4
 _cod_database_code 1007162
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              219
_journal_page_last               224
_journal_volume                  174
_journal_year                    1986
_chemical_formula_sum            'Ba1.5 O11 P3'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.38
_cell_angle_gamma                90
_cell_length_a                   16.09
_cell_length_b                   8.368
_cell_length_c                   7.717
_cell_formula_units_Z            4
_cell_volume                     1034.448
_database_code_amcsd             0010957
_exptl_crystal_density_diffrn    3.049
_cod_duplicate_entry             1007162
_cod_original_formula_sum        'Ba1.5 P3 O11'
_cod_database_code               9016103
_amcsd_formula_title             Ba3(PO9)3(H2O)4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
Ba1 0.19029 0.00000 0.95150 0.75000
Ba2 0.04701 0.00000 0.43170 0.75000
P1 0.13574 0.33110 0.70000 1.00000
P2 0.30800 0.00000 0.59760 1.00000
O1 0.15450 0.35070 0.49970 1.00000
O2 0.21430 0.31470 0.81570 1.00000
O3 0.07350 0.20250 0.70690 1.00000
O4 0.09260 0.50000 0.73270 1.00000
O5 0.34650 0.00000 0.78120 1.00000
O6 0.21580 0.00000 0.57500 1.00000
O7 0.07880 0.20670 0.11540 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010957
