data_[Sc1In2Tc1]
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
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5833]
_cell_length_b [3.5833]
_cell_length_c [6.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ScIn2Tc]
_chemical_formula_sum '[Sc1 In2 Tc1]'
_cell_volume [79.9398]
_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  0.5315  1
  In  In1  1  0.0000  0.0000  0.9810  1
  In  In2  1  0.5000  0.5000  0.2515  1
  Tc  Tc3  1  0.5000  0.5000  0.7360  1
]