#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008827.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_1008827
_chemical_name_systematic
;
Calcium neodymium phosphate(V) silicate fluoride oxide
(9/1/5/1/1.5/0.25)
;
_chemical_name_mineral             'Britholite (N'
_chemical_compound_source          'exchanged) - synthetic'
_chemical_formula_structural       'Ca9 Nd (P O4)5 (Si O4) F1.5 O0.25'
_chemical_formula_sum              'Ca9 F1.5 Nd O24.25 P5 Si'
_publ_section_title                'A neodymium-substituted britholite compound'
loop_
_publ_author_name
  'Boyer, L'
  'Savariault, J-M'
  'Carpena, J'
  'Lacout, J-L'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    54
_journal_year                      1998
_journal_page_first                1057
_journal_page_last                 1057
_cell_length_a                     9.3938(8)
_cell_length_b                     9.3938(8)
_cell_length_c                     6.9013(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       527.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Si4+   4.000
  Ca2+   2.000
  Nd3+   3.000
  F1-   -1.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  P1    P5+    6 h 0.39748(7) 0.36879(7) 0.25 0.8333  0 d
  Si1   Si4+   6 h 0.39748(7) 0.36879(7) 0.25 0.1667  0 d
  Ca1   Ca2+   4 f 0.3333 0.6667 0.00051(7) 0.96  0 d
  Nd1   Nd3+   4 f 0.3333 0.6667 0.00051(7) 0.04  0 d
  Ca2   Ca2+   6 h 0.23845(4) 0.99067(4) 0.25 0.86  0 d
  Nd2   Nd3+   6 h 0.23845(4) 0.99067(4) 0.25 0.14  0 d
  F1    F1-    2 a 0. 0. 0.25 0.77  0 d
  O1    O2-    4 e 0. 0. 0.298(4) 0.07  0 d
  O2    O2-    6 h 0.3249(2) 0.4845(2) 0.25 1.  0 d
  O3    O2-    6 h 0.5878(2) 0.4667(2) 0.25 1.  0 d
  O4    O2-   12 i 0.3413(2) 0.2561(2) 0.0701(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  P1    0.0079(2) 0.0044(2) 0. 0.0070(2) 0. 0.0064(2)
  Si1   0.0079(2) 0.0044(2) 0. 0.0070(2) 0. 0.0064(2)
  Ca1   0.01398(13) 0.00699(6) 0. 0.01398(13) 0. 0.0073(2)
  Nd1   0.01398(13) 0.00699(6) 0. 0.01398(13) 0. 0.0073(2)
  Ca2   0.01385(13) 0.00603(9) 0. 0.00999(12) 0. 0.00830(13)
  Nd2   0.01385(13) 0.00603(9) 0. 0.00999(12) 0. 0.00830(13)
  F1    0.011(2) 0.0053(8) 0. 0.011(2) 0. 0.029(18)
  O1    0.0177(7) 0.0112(6) 0. 0.0124(6) 0. 0.0129(6)
  O2    0.0087(6) 0.0039(5) 0. 0.0108(6) 0. 0.0239(8)
  O3    0.0305(7) 0.0149(5) -0.0089(5) 0.0156(5) -0.0053 0.0111(4)
  O4    0.017(15) 0.008(7) 0. 0.017(15) 0. 0.02(7)
_refine_ls_R_factor_all            0.035