data_[Ba4Y4Cu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7602]
_cell_length_b [4.1949]
_cell_length_c [13.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaYCuSe3]
_chemical_formula_sum '[Ba4 Y4 Cu4 Se12]'
_cell_volume [627.0291]
_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  0.2356  0.2500  0.0021  1
  Y  Y1  4  0.0109  0.7500  0.2554  1
  Cu  Cu2  4  0.2434  0.7500  0.7823  1
  Se  Se3  4  0.0513  0.7500  0.8805  1
  Se  Se4  4  0.0731  0.2500  0.3890  1
  Se  Se5  4  0.2418  0.2500  0.6811  1
]