data_[Ba1Se4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1483]
_cell_length_b [7.4655]
_cell_length_c [9.3869]
_cell_angle_alpha [87.5285]
_cell_angle_beta [84.1351]
_cell_angle_gamma [82.0001]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba(Se2Cl3)2]
_chemical_formula_sum '[Ba1 Se4 Cl6]'
_cell_volume [355.2516]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Se  Se1  2  0.2616  0.3595  0.5513  1.0
  Se  Se2  2  0.4281  0.5744  0.6836  1.0
  Cl  Cl3  2  0.0780  0.6859  0.2470  1.0
  Cl  Cl4  2  0.1249  0.8266  0.6563  1.0
  Cl  Cl5  2  0.4401  0.2200  0.0767  1.0
]