data_[Sc1Re2Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1323]
_cell_length_b [3.1323]
_cell_length_c [6.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ScRe2Ni]
_chemical_formula_sum '[Sc1 Re2 Ni1]'
_cell_volume [61.3536]
_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  1  0.0000  0.0000  0.5159  1
  Re  Re1  1  0.0000  0.0000  0.0013  1
  Re  Re2  1  0.5000  0.5000  0.2233  1
  Ni  Ni3  1  0.5000  0.5000  0.7594  1
]