data_[Ba4In2Sn2Se12]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4746]
_cell_length_b [7.5622]
_cell_length_c [12.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2InSnSe6]
_chemical_formula_sum '[Ba4 In2 Sn2 Se12]'
_cell_volume [596.2297]
_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  0.2209  0.5972  0.7424  1
  In  In1  2  0.0000  0.0000  0.5000  1
  Sn  Sn2  2  0.5000  0.0000  0.0000  1
  Se  Se3  4  0.1546  0.6849  0.4515  1
  Se  Se4  4  0.2770  0.1855  0.4650  1
  Se  Se5  4  0.3250  0.0734  0.7472  1
]