data_[Nd4Ni4As12]
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 [Pbcm]
_cell_length_a [12.2395]
_cell_length_b [5.6346]
_cell_length_c [5.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NdNiAs3]
_chemical_formula_sum '[Nd4 Ni4 As12]'
_cell_volume [387.6164]
_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  0.3055  0.5002  0.2500  1.0
  Ni  Ni1  4  0.0864  0.2500  0.0000  1.0
  As  As2  4  0.0584  0.6134  0.2500  1.0
  As  As3  4  0.2091  0.5043  0.7500  1.0
  As  As4  4  0.4986  0.2500  0.0000  1.0
]