data_[Ba4Si1I1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.0185]
_cell_length_b [4.8298]
_cell_length_c [8.5352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4SiICl2]
_chemical_formula_sum '[Ba4 Si1 I1 Cl2]'
_cell_volume [310.8417]
_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  2  0.2406  0.5000  0.2233  1.0
  Ba  Ba1  2  0.2530  0.0000  0.7798  1.0
  Si  Si2  1  0.0000  0.0000  0.0000  1.0
  I  I3  1  0.0000  0.5000  0.5000  1.0
  Cl  Cl4  1  0.5000  0.0000  0.5000  1.0
  Cl  Cl5  1  0.5000  0.5000  0.0000  1.0
]