data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0001663
_chemical_compound_source 'Synthetic'
_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
_exptl_crystal_density_diffrn      3.516
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_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
MgD1   0.12650   0.01370   0.25760   0.91700   0.01051
CaD1   0.12650   0.01370   0.25760   0.08300   0.01051
MgD2   0.00000   0.25000   0.62580   0.67700   0.02786
CaD2   0.00000   0.25000   0.62580   0.32300   0.02786
MgO1   0.00000   0.00000   0.50000   1.00000   0.00557
SiO2   0.00000   0.00000   0.00000   1.00000   0.00557
SiT1   0.00000   0.25000   0.37500   1.00000   0.00747
SiT2   0.00000   0.25000   0.87500   1.00000   0.00747
SiT3   0.12590   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