data_[Th12In12Os12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  In  1.7800  1.5500  0.9400
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [11.5921]
_cell_length_b [11.3896]
_cell_length_c [6.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [ThInOs]
_chemical_formula_sum '[Th12 In12 Os12]'
_cell_volume [902.4399]
_cell_formula_units_Z [12]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Th  Th0  8  0.0062  0.1696  0.7719  1
  Th  Th1  4  0.2500  0.5000  0.6521  1
  In  In2  4  0.2500  0.2248  0.4875  1
  In  In3  4  0.2500  0.5161  0.1602  1
  In  In4  4  0.2500  0.7442  0.9407  1
  Os  Os5  8  0.0662  0.5908  0.9117  1
  Os  Os6  4  0.0000  0.0000  0.0803  1
]