data_[Ba8In4Te4Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.7622]
_cell_length_b [8.7622]
_cell_length_c [11.4925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba4In2Te2Se5]
_chemical_formula_sum '[Ba8 In4 Te4 Se10]'
_cell_volume [882.3539]
_cell_formula_units_Z [2]
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  0.0000  0.2848  1
  Ba  Ba1  4  0.1574  0.3426  0.0000  1
  In  In2  4  0.0000  0.5000  0.3453  1
  Te  Te3  4  0.1800  0.3200  0.5000  1
  Se  Se4  8  0.1585  0.6585  0.1982  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]