data_[Ba2Ca2Si2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5901]
_cell_length_b [6.7364]
_cell_length_c [8.4283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCaSiS4]
_chemical_formula_sum '[Ba2 Ca2 Si2 S8]'
_cell_volume [356.2180]
_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  2  0.2691  0.2500  0.0697  1.0
  Ca  Ca1  2  0.2281  0.2500  0.5514  1.0
  Si  Si2  2  0.2213  0.7500  0.3167  1.0
  S  S3  4  0.0083  0.5025  0.2673  1.0
  S  S4  2  0.4098  0.7500  0.1494  1.0
  S  S5  2  0.4119  0.7500  0.5682  1.0
]