#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008827.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
loop_
_publ_author_name
'Boyer, L'
'Savariault, J-M'
'Carpena, J'
'Lacout, J-L'
_publ_section_title              'A neodymium-substituted britholite compound'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1057
_journal_page_last               1057
_journal_volume                  54
_journal_year                    1998
_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'
_chemical_name_mineral           'Britholite (N'
_chemical_name_systematic
;
Calcium neodymium phosphate(V) silicate fluoride oxide
(9/1/5/1/1.5/0.25)
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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                   9.3938(8)
_cell_length_b                   9.3938(8)
_cell_length_c                   6.9013(5)
_cell_volume                     527.4
_refine_ls_R_factor_all          0.035
_cod_database_code               1008827
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_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_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Si4+ 4.000
Ca2+ 2.000
Nd3+ 3.000
F1- -1.000
O2- -2.000
