#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011767
loop_
_publ_author_name
'Petersen, O. V.'
'Niedermayr, G.'
'Gault, R. A.'
'Brandstatter, F.'
'Micheelsen, H. I.'
'Giester, G.'
_publ_section_title
;
 Ancylite-(La) from the Ilimaussaq alkaline complex, South Greenland
 Locality: Ilimaussaq alkaline complex, South Greenland
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              493
_journal_page_last               504
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum
'C H2.7 Ca0.05 Ce0.04 F0.075 La0.27 Nd0.205 O3.925 Pr0.07 Sm0.01 Sr0.31'
_chemical_name_mineral           Ancylite-(La)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.044
_cell_length_b                   8.541
_cell_length_c                   7.292
_cell_volume                     314.145
_[local]_cod_data_source_file    11277.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'C1 H2.7 Ca0.05 Ce0.04 F0.075 La0.27 Nd0.205 O3.925 Pr0.07 Sm0.01 Sr0.31'
_cod_database_code               9011767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
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
SrM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
CaM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
LaM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
NdM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
PrM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
CeM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
SmM 0.00997 0.01079 0.01163 0.00000 0.00000 -0.00043
C 0.01180 0.01270 0.01110 0.00000 0.00000 0.00160
O1 0.01900 0.01800 0.03300 0.00000 0.00000 0.01190
O2 0.01350 0.01950 0.02170 -0.00190 0.00140 0.00190
Wat 0.04100 0.03600 0.01600 0.00000 0.00000 0.00530
OH 0.04100 0.03600 0.01600 0.00000 0.00000 0.00530
F 0.04100 0.03600 0.01600 0.00000 0.00000 0.00530
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
SrM 0.25000 0.34134 0.64817 0.31000 0.01080
CaM 0.25000 0.34134 0.64817 0.05000 0.01080
LaM 0.25000 0.34134 0.64817 0.27000 0.01080
NdM 0.25000 0.34134 0.64817 0.20500 0.01080
PrM 0.25000 0.34134 0.64817 0.07000 0.01080
CeM 0.25000 0.34134 0.64817 0.04000 0.01080
SmM 0.25000 0.34134 0.64817 0.01000 0.01080
C 0.75000 0.19180 0.81300 1.00000 0.01190
O1 0.75000 0.32130 0.72580 1.00000 0.02330
O2 0.52910 0.12380 0.85190 1.00000 0.01820
Wat 0.25000 0.41510 0.97710 0.50000 0.03130
O-H 0.25000 0.41510 0.97710 0.42500 0.03130
F 0.25000 0.41510 0.97710 0.07500 0.03130