#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000736
_chemical_name 'Davidite-(La)'
loop_
_publ_author_name
'Gatehouse B M'
'Grey I E'
'Kelly P R'
_journal_name_full "American Mineralogist"
_journal_volume 64
_journal_year 1979
_journal_page_first 1010
_journal_page_last 1017
_publ_section_title
;
 The crystal structure of davidite
;
_chemical_formula_sum 'La.91 Ca.2 Sr.09 U.33 Y.3 Fe6.152 Mg.24 Ti12.672 Cr.21 O3
_cell_length_a 9.190
_cell_length_b 9.190
_cell_length_c 9.190
_cell_angle_alpha 68.73
_cell_angle_beta 68.73
_cell_angle_gamma 68.73
_cell_volume 649.693
_symmetry_space_group_name_H-M 'R -3'
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_Uiso_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