data_[Ni18As12Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9463]
_cell_length_b [3.6261]
_cell_length_c [8.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni3As2Pd]
_chemical_formula_sum '[Ni18 As12 Pd6]'
_cell_volume [497.4133]
_cell_formula_units_Z [6]
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
[
  Ni  Ni0  4  0.0408  0.0000  0.3337  1
  Ni  Ni1  4  0.1100  0.5000  0.1923  1
  Ni  Ni2  4  0.1853  0.5000  0.9477  1
  Ni  Ni3  4  0.2169  0.0000  0.3871  1
  Ni  Ni4  2  0.0000  0.5000  0.5000  1
  As  As5  4  0.0449  0.5000  0.7935  1
  As  As6  4  0.1400  0.5000  0.4692  1
  As  As7  4  0.1825  0.0000  0.1174  1
  Pd  Pd8  4  0.1522  0.0000  0.6879  1
  Pd  Pd9  2  0.0000  0.0000  0.0000  1
]