#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001611.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_9001611
_chemical_name 'Majorite'
loop_
_publ_author_name
'Hazen R M'
'Downs R T'
'Finger L W'
'Conrad P G'
'Gasparik T'
_journal_name_full "American Mineralogist"
_journal_volume 79
_journal_year 1994
_journal_page_first 581
_journal_page_last 584
_publ_section_title
;
 Crystal chemistry of Ca-bearing majorite
;
_chemical_formula_sum 'Mg3.511 Ca.489 Si4 O12'
_cell_length_a 11.5816
_cell_length_b 11.5816
_cell_length_c 11.5288
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1546.398
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Mg1   0.12650   0.01370   0.25760   0.91700   0.01051
Ca1   0.12650   0.01370   0.25760   0.08300   0.01051
Mg2   0.50000   0.25000   0.62580   0.67700   0.02786
Ca2   0.50000   0.25000   0.62580   0.32300   0.02786
Mg1   0.00000   0.00000   0.50000   1.00000   0.00557
Si2   0.00000   0.00000   0.00000   1.00000   0.00557
Si1   0.00000   0.25000   0.37500   1.00000   0.00747
Si2   0.00000   0.25000   0.87500   1.00000   0.00747
Si3   0.62590   0.00720   0.75750   1.00000   0.00747
O1   0.02510   0.05240   0.66660   1.00000   0.00773
O2   0.04200  -0.04620   0.86350   1.00000   0.00773
O3   0.22120   0.11000   0.79340   1.00000   0.00773
O4   0.21720  -0.08390   0.70260   1.00000   0.00773
O5  -0.05300   0.15850   0.46970   1.00000   0.00773
O6  -0.10240   0.21410   0.78420   1.00000   0.00773