data_[Th4Sc4Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1960]
_cell_length_b [25.0545]
_cell_length_c [4.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThScGa3]
_chemical_formula_sum '[Th4 Sc4 Ga12]'
_cell_volume [435.2135]
_cell_formula_units_Z [4]
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  4  0.0000  0.0754  0.2500  1
  Sc  Sc1  4  0.0000  0.2043  0.7500  1
  Ga  Ga2  4  0.0000  0.3169  0.7500  1
  Ga  Ga3  4  0.0000  0.3748  0.2500  1
  Ga  Ga4  4  0.0000  0.4744  0.2500  1
]