data_[Nd4Ni12As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0453]
_cell_length_b [3.9492]
_cell_length_c [7.1723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdNi3As2]
_chemical_formula_sum '[Nd4 Ni12 As8]'
_cell_volume [385.8239]
_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
[
  Nd  Nd0  4  0.1499  0.0000  0.0691  1.0
  Ni  Ni1  4  0.0412  0.0000  0.3829  1.0
  Ni  Ni2  4  0.0944  0.5000  0.6665  1.0
  Ni  Ni3  4  0.1873  0.5000  0.4469  1.0
  As  As4  4  0.0222  0.5000  0.1984  1.0
  As  As5  4  0.1911  0.0000  0.6812  1.0
]