data_[Ba2Cu4Sn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8857]
_cell_length_b [6.3534]
_cell_length_c [7.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaCu2SnS4]
_chemical_formula_sum '[Ba2 Cu4 Sn2 S8]'
_cell_volume [395.0211]
_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  0.0000  0.9879  0.5000  1.0
  Cu  Cu1  4  0.1987  0.0465  0.1217  1.0
  Sn  Sn2  2  0.0000  0.4836  0.0000  1.0
  S  S3  4  0.1720  0.2488  0.3363  1.0
  S  S4  4  0.1785  0.7190  0.9987  1.0
]