data_[Th6Ga6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.5545]
_cell_length_b [3.9805]
_cell_length_c [7.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ThGaNi]
_chemical_formula_sum '[Th6 Ga6 Ni6]'
_cell_volume [352.9302]
_cell_formula_units_Z [6]
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  0.0407  0.0000  0.7443  1
  Th  Th1  2  0.2500  0.0000  0.1182  1
  Ga  Ga2  4  0.1380  0.5000  0.4192  1
  Ga  Ga3  2  0.2500  0.5000  0.7714  1
  Ni  Ni4  4  0.0974  0.5000  0.0489  1
  Ni  Ni5  2  0.2500  0.0000  0.5392  1
]