data_[Th4Co2Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Co  1.8800  1.3500  0.7683
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0423]
_cell_length_b [7.6820]
_cell_length_c [7.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Th2CoNi3]
_chemical_formula_sum '[Th4 Co2 Ni6]'
_cell_volume [220.4059]
_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  4  0.0000  0.2505  0.4998  1
  Co  Co1  2  0.0000  0.5000  0.8330  1
  Ni  Ni2  2  0.0000  0.0000  0.1703  1
  Ni  Ni3  2  0.0000  0.0000  0.8359  1
  Ni  Ni4  2  0.0000  0.5000  0.1611  1
]