#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009361.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_9009361
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
'Kato T'
_publ_section_title
;
 The crystal structure of florencite
 Locality: Backbone Ranges of Mackenzie Mountains, Northwest Territories, Canada
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              227
_journal_page_last               231
_journal_volume                  1990
_journal_year                    1990
_chemical_formula_sum
'Al3 Ca0.04 Ce0.54 H6 La0.27 Nd0.11 O14 P2 Sm0.04'
_[local]_cod_chemical_formula_sum_orig
'Al3 (Ce.54 La.27 Nd.11 Sm.04 Ca.04) P2 O14 H6'
_chemical_name_mineral           Florencite-(Ce)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.972
_cell_length_b                   6.972
_cell_length_c                   16.261
_cell_volume                     684.530
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Al 0.50000 0.50000 0.50000 1.00000 0.00443
Ce 0.00000 0.00000 0.00000 0.54000 0.01013
La 0.00000 0.00000 0.00000 0.27000 0.01013
Nd 0.00000 0.00000 0.00000 0.11000 0.01013
Sm 0.00000 0.00000 0.00000 0.04000 0.01013
Ca 0.00000 0.00000 0.00000 0.04000 0.01013
P 0.00000 0.00000 0.31190 1.00000 0.00608
O1 0.00000 0.00000 0.40490 1.00000 0.00861
O2 0.21260 -0.21260 -0.05480 1.00000 0.00811
O-h 0.12430 -0.12430 0.13380 1.00000 0.00798
H 0.19300 -0.19300 0.12200 1.00000 ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.00111 0.01005 0.00522 0.00502 0.00154 0.00080
Ce 0.01297 0.01297 0.00455 0.00648 0.00000 0.00000
La 0.01297 0.01297 0.00455 0.00648 0.00000 0.00000
Nd 0.01297 0.01297 0.00455 0.00648 0.00000 0.00000
Sm 0.01297 0.01297 0.00455 0.00648 0.00000 0.00000
Ca 0.01297 0.01297 0.00455 0.00648 0.00000 0.00000
P 0.00709 0.00709 0.00429 0.00355 0.00000 0.00000
O1 0.01119 0.01119 0.00335 0.00560 0.00000 0.00000
O2 0.01090 0.01090 0.00522 0.00735 -0.00045 0.00045
Oh 0.00643 0.00643 0.00871 0.00146 0.00104 -0.00104