data_[Sc4Cd5Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4907]
_cell_length_b [3.3117]
_cell_length_c [9.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Cd5Ni2]
_chemical_formula_sum '[Sc4 Cd5 Ni2]'
_cell_volume [227.4859]
_cell_formula_units_Z [1]
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
[
  Sc  Sc0  2  0.1730  0.5000  0.8365  1.0
  Sc  Sc1  2  0.2050  0.5000  0.4419  1.0
  Cd  Cd2  2  0.1700  0.0000  0.1424  1.0
  Cd  Cd3  2  0.4544  0.0000  0.6661  1.0
  Cd  Cd4  1  0.5000  0.0000  0.0000  1.0
  Ni  Ni5  2  0.0694  0.0000  0.6329  1.0
]