#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000736.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_9000736
loop_
_publ_author_name
'Gatehouse, B. M.'
'Grey, I. E.'
'Kelly, P. R.'
_publ_section_title
;
 The crystal structure of davidite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1010
_journal_page_last               1017
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum
'Ca0.2 Cr0.21 Fe6.152 La0.91 Mg0.24 O38 Sr0.09 Ti12.672 U0.33 Y0.3'
_chemical_name_mineral           Davidite-(La)
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                68.73
_cell_angle_beta                 68.73
_cell_angle_gamma                68.73
_cell_length_a                   9.190
_cell_length_b                   9.190
_cell_length_c                   9.190
_cell_volume                     649.693
_exptl_crystal_density_diffrn    4.658
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_749'
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig
'La.91 Ca.2 Sr.09 U.33 Y.3 Fe6.152 Mg.24 Ti12.672 Cr.21 O38'
_cod_database_code               9000736
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
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
La(0) 0.00000 0.00000 0.00000 0.54000 0.01482
Ca(0) 0.00000 0.00000 0.00000 0.20000 0.01482
Sr(0) 0.00000 0.00000 0.00000 0.09000 0.01482
La(1) 0.50000 0.50000 0.50000 0.37000 0.00671
U(1) 0.50000 0.50000 0.50000 0.33000 0.00671
Y(1) 0.50000 0.50000 0.50000 0.30000 0.00671
Fe(2) 0.30900 0.30900 0.30900 0.79000 0.00595
Mg(2) 0.30900 0.30900 0.30900 0.12000 0.00595
Fe(3) 0.34740 0.12690 0.01840 0.76200 0.00646
Ti(3) 0.34740 0.12690 0.01840 0.11200 0.00646
Cr(3) 0.34740 0.12690 0.01840 0.03500 0.00646
Ti(4) 0.30860 0.72180 0.14480 1.00000 0.00431
Ti(5) 0.47490 0.07750 0.64440 1.00000 0.00380
O(1) 0.29990 0.63000 0.37650 1.00000 0.00684
O(2) 0.14860 0.23470 0.93910 1.00000 0.00621
O(3) 0.91920 0.45740 0.30250 1.00000 0.00545
O(4) 0.14460 0.51370 0.98970 1.00000 0.00697
O(5) 0.38910 0.48690 0.13450 1.00000 0.00659
O(6) 0.71310 0.24040 0.06880 1.00000 0.00608
O(7) 0.21340 0.21340 0.21340 1.00000 0.00747