data_[Th4Cu2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9860]
_cell_length_b [4.1709]
_cell_length_c [7.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th2CuNi]
_chemical_formula_sum '[Th4 Cu2 Ni2]'
_cell_volume [177.9063]
_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  0.2105  0.2500  0.4338  1
  Th  Th1  2  0.2110  0.2500  0.9199  1
  Cu  Cu2  2  0.3608  0.7500  0.2145  1
  Ni  Ni3  2  0.3691  0.7500  0.7175  1
]