#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/19/9011919.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_9011919
loop_
_publ_author_name
'Shashkin, D. N.'
'Simonov, M. A.'
'Belov, N. V.'
_publ_section_title
;
 Crystal structure of babepfite BaBePO4F = Ba(Be,P)2O4F
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1392
_journal_page_last               1395
_journal_volume                  176
_journal_year                    1967
_chemical_formula_sum            'Ba Be F O4 P'
_chemical_name_mineral           Babefphite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.93
_cell_length_b                   16.740
_cell_length_c                   6.93
_cell_formula_units_Z            8
_cell_volume                     803.937
_database_code_amcsd             0012446
_exptl_crystal_density_diffrn    4.301
_cod_original_formula_sum        'Ba (P Be) O4 F'
_cod_database_code               9011919
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-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
Ba 0.00000 0.00000 0.00000 1.00000 0.00887
P 0.00400 0.08300 0.50500 0.50000 0.00887
Be 0.00400 0.08300 0.50500 0.50000 0.00887
O1 0.04600 0.15500 0.63000 0.50000 0.00887
O2 0.00000 0.00000 0.59800 1.00000 0.00887
O3 -0.20400 0.09500 0.37000 0.50000 0.00887
O4 0.16700 0.07800 0.34000 0.50000 0.00887
F 0.16700 0.07800 0.34000 0.50000 0.00887
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012446
