data_[Th4Ni2As2]
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 [P2_1/m]
_cell_length_a [6.0229]
_cell_length_b [3.9778]
_cell_length_c [8.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th2NiAs]
_chemical_formula_sum '[Th4 Ni2 As2]'
_cell_volume [187.3835]
_cell_formula_units_Z [2]
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  2  0.2125  0.2500  0.9061  1
  Th  Th1  2  0.2175  0.2500  0.4483  1
  Ni  Ni2  2  0.3758  0.7500  0.7201  1
  As  As3  2  0.3409  0.7500  0.2065  1
]