data_[Sc1Cr2In1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0771]
_cell_length_b [3.0771]
_cell_length_c [7.2168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ScCr2In]
_chemical_formula_sum '[Sc1 Cr2 In1]'
_cell_volume [68.3325]
_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  0.5000  0.5000  0.7881  1
  Cr  Cr1  1  0.0000  0.0000  0.0442  1
  Cr  Cr2  1  0.5000  0.5000  0.2019  1
  In  In3  1  0.0000  0.0000  0.4658  1
]