#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$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/. 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_9001611
loop_
_publ_author_name
'Hazen, R. M.'
'Downs, R. T.'
'Finger, L. W.'
'Conrad, P. G.'
'Gasparik, T.'
_publ_section_title
;
 Crystal chemistry of Ca-bearing majorite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              581
_journal_page_last               584
_journal_volume                  79
_journal_year                    1994
_chemical_formula_sum            'Ca0.489 Mg3.511 O12 Si4'
_chemical_name_mineral           Majorite
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.5816
_cell_length_b                   11.5816
_cell_length_c                   11.5288
_cell_volume                     1546.398
_exptl_crystal_density_diffrn    3.516
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1662'
_[local]_cod_chemical_formula_sum_orig 'Mg3.511 Ca.489 Si4 O12'
_cod_database_code               9001611
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_U_iso_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