data_[Sc6Ni6Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.6320]
_cell_length_b [3.5005]
_cell_length_c [7.2406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ScNiSn]
_chemical_formula_sum '[Sc6 Ni6 Sn6]'
_cell_volume [320.1606]
_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
[
  Sc  Sc0  4  0.0515  0.0000  0.7939  1.0
  Sc  Sc1  2  0.2500  0.0000  0.1703  1.0
  Ni  Ni2  4  0.0907  0.5000  0.0714  1.0
  Ni  Ni3  2  0.2500  0.0000  0.5688  1.0
  Sn  Sn4  4  0.1151  0.5000  0.4307  1.0
  Sn  Sn5  2  0.2500  0.5000  0.8368  1.0
]