data_[Y2Th2Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3393]
_cell_length_b [3.6720]
_cell_length_c [10.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YThNi2]
_chemical_formula_sum '[Y2 Th2 Ni4]'
_cell_volume [166.8227]
_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
[
  Y  Y0  2  0.5000  0.0000  0.9831  1
  Th  Th1  2  0.0000  0.0000  0.2568  1
  Ni  Ni2  2  0.0000  0.0000  0.5449  1
  Ni  Ni3  2  0.5000  0.0000  0.7038  1
]