data_[Th4Ni4As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.1510]
_cell_length_b [5.7855]
_cell_length_c [5.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [ThNiAs3]
_chemical_formula_sum '[Th4 Ni4 As12]'
_cell_volume [397.4353]
_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  0.3052  0.0030  0.2500  1
  Ni  Ni1  4  0.0841  0.7500  0.0000  1
  As  As2  4  0.0572  0.0986  0.2500  1
  As  As3  4  0.2226  0.5112  0.2500  1
  As  As4  4  0.4997  0.7500  0.0000  1
]