data_[Sc3In6Re3]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1937]
_cell_length_b [3.1937]
_cell_length_c [28.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScIn2Re]
_chemical_formula_sum '[Sc3 In6 Re3]'
_cell_volume [255.6242]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2379  1
  In  In1  3  0.0000  0.0000  0.7604  1
  In  In2  3  0.0000  0.0000  0.9983  1
  Re  Re3  3  0.0000  0.0000  0.5034  1
]