data_[Sc4In2Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3688]
_cell_length_b [4.7992]
_cell_length_c [10.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Sc2InCu]
_chemical_formula_sum '[Sc4 In2 Cu2]'
_cell_volume [163.3567]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.7808  1
  Sc  Sc1  2  0.0000  0.5000  0.9986  1
  In  In2  2  0.0000  0.0000  0.2162  1
  Cu  Cu3  2  0.0000  0.5000  0.5044  1
]