#------------------------------------------------------------------------------
#$Date: 2015-10-07 11:42:15 +0300 (Wed, 07 Oct 2015) $
#$Revision: 338 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000459
loop_
_publ_author_name
'Mercier, Patrick H. J.'
'Le Page, Yvon'
'Whitfield, Pamela S.'
'Mitchell, Lyndon D.'
'Davidson, Isobel J.'
'White, T. J.'
_publ_section_title
;
 Geometrical parameterization of the crystal chemistry of P63/m apatites:
 comparison with experimental data and ab initio results
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              635
_journal_paper_doi               10.1107/S0108768105031125
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Ba10 F2 O24 P6'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.153
_cell_length_b                   10.153
_cell_length_c                   7.733
_cell_volume                     690.347
_cod_data_source_file            Mercier2005.cif
_cod_data_source_block           'data_Ba10(PO4)6F2-299.866'
_tcod_database_code              20000459
_tcod_total_energy               -299.866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
AI 0.3333 0.6666 -0.00129 Ba
AII 0.01682 0.24440 0.25 Ba
B 0.40222 0.37227 0.25 P
O1 0.33088 0.47706 0.25 O
O2 0.57941 0.47027 0.25 O
O3 0.34935 0.26776 0.08645 O
X 0 0 0 F
