data_[Sc4In4Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9455]
_cell_length_b [13.5057]
_cell_length_c [4.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScInNi3]
_chemical_formula_sum '[Sc4 In4 Ni12]'
_cell_volume [311.6562]
_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
[
  Sc  Sc0  4  0.0000  0.2021  0.2500  1
  In  In1  4  0.0000  0.4240  0.7500  1
  Ni  Ni2  8  0.2443  0.3740  0.2500  1
  Ni  Ni3  4  0.0000  0.0000  0.0000  1
]