#------------------------------------------------------------------------------
#$Date: 2015-10-07 11:51:20 +0300 (Wed, 07 Oct 2015) $
#$Revision: 339 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000470.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_20000470
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            'Cl2 O24 Pb10 V6'
_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                   10.30221
_cell_length_b                   10.30221
_cell_length_c                   7.28418
_cell_volume                     669.533
_cod_data_source_file            Mercier2005.cif
_cod_data_source_block           'data_Pb10(VO4)6Cl2-291.564'
_tcod_database_code              20000470
_tcod_total_energy               -291.564
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 0.00606 Pb
AII -0.01380 0.23908 0.25 Pb
B 0.40824 0.38113 0.25 V
O1 0.32968 0.49581 0.25 O
O2 0.60399 0.48427 0.25 O
O3 0.35642 0.26448 0.06120 O
X 0 0 0 Cl
