data_global
_chemical_name_mineral 'Tricalcium aluminate'
loop_
_publ_author_name
'Steele F A'
'Davey W P'
_journal_name_full 'Journal of the American Chemical Society'
_journal_volume 51 
_journal_year 1929
_journal_page_first 2283
_journal_page_last 2293
_publ_section_title
;
 The crystal structure of tricalcium aluminate
;
_database_code_amcsd 0017746
_chemical_formula_sum 'Ca3 Al2 O6'
_cell_length_a 7.624
_cell_length_b 7.624
_cell_length_c 7.624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 443.148
_exptl_crystal_density_diffrn      3.037
_symmetry_space_group_name_H-M 'P m 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'z,-x,y'
  '-y,z,-x'
  'x,-y,z'
  '-z,x,-y'
  'y,-z,x'
  '-x,y,-z'
  'x,-z,-y'
  '-z,y,x'
  'y,-x,-z'
  '-x,z,y'
  'z,-y,-x'
  '-y,x,z'
  'x,z,y'
  '-z,-y,-x'
  'y,x,z'
  '-x,-z,-y'
  'z,y,x'
  '-y,-x,-z'
  'z,x,-y'
  '-y,-z,x'
  'x,y,-z'
  '-z,-x,y'
  'y,z,-x'
  '-x,-y,z'
  '-z,x,y'
  'y,-z,-x'
  '-x,y,z'
  'z,-x,-y'
  '-y,z,x'
  'x,-y,-z'
  '-x,z,-y'
  'z,-y,x'
  '-y,x,-z'
  'x,-z,y'
  '-z,y,-x'
  'y,-x,z'
  '-x,-z,y'
  'z,y,-x'
  '-y,-x,z'
  'x,z,-y'
  '-z,-y,x'
  'y,x,-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
Ca1   0.00000   0.00000   0.00000
Ca2   0.24000   0.24000   0.24000
Al1   0.50000   0.50000   0.00000
Al2   0.50000   0.00000   0.00000
O1   0.31000   0.50000   0.50000
O2   0.25000   0.00000   0.50000

