data_[Ba1Sc1Cu3Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3097]
_cell_length_b [6.3097]
_cell_length_c [6.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [BaScCu3Se4]
_chemical_formula_sum '[Ba1 Sc1 Cu3 Se4]'
_cell_volume [251.2068]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.5000  1
  Sc  Sc1  1  0.0000  0.0000  0.0000  1
  Cu  Cu2  3  0.0000  0.0000  0.5000  1
  Se  Se3  4  0.2256  0.2256  0.2256  1
]