data_[Ba4La4Cu4Te4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0757]
_cell_length_b [4.5375]
_cell_length_c [12.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaCuTeSe2]
_chemical_formula_sum '[Ba4 La4 Cu4 Te4 Se8]'
_cell_volume [686.0023]
_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  0.2011  0.2500  0.5062  1
  La  La1  4  0.0124  0.2500  0.1786  1
  Cu  Cu2  4  0.2471  0.2500  0.7912  1
  Te  Te3  4  0.0472  0.7500  0.3578  1
  Se  Se4  4  0.1046  0.2500  0.9393  1
  Se  Se5  4  0.2250  0.7500  0.7040  1
]