data_[Ba4Lu4Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1485]
_cell_length_b [14.1118]
_cell_length_c [10.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLuCuSe3]
_chemical_formula_sum '[Ba4 Lu4 Cu4 Se12]'
_cell_volume [616.9274]
_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
[
  Ba  Ba0  4  0.0000  0.2519  0.2500  1.0
  Lu  Lu1  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.4683  0.7500  1.0
  Se  Se3  8  0.0000  0.3683  0.5577  1.0
  Se  Se4  4  0.0000  0.0682  0.7500  1.0
]