data_[Sc12Cu4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cmcm]
_cell_length_a [3.6498]
_cell_length_b [11.8236]
_cell_length_c [9.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc3CuSe]
_chemical_formula_sum '[Sc12 Cu4 Se4]'
_cell_volume [416.2329]
_cell_formula_units_Z [4]
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  8  0.0000  0.3474  0.0757  1
  Sc  Sc1  4  0.0000  0.0830  0.2500  1
  Cu  Cu2  4  0.0000  0.2520  0.7500  1
  Se  Se3  4  0.0000  0.0000  0.0000  1
]