data_[Ba3Cu2Sn1S6]
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 [P-3m1]
_cell_length_a [7.3173]
_cell_length_b [7.3173]
_cell_length_c [7.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Cu2SnS6]
_chemical_formula_sum '[Ba3 Cu2 Sn1 S6]'
_cell_volume [366.7424]
_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  0.3333  0.6667  0.6342  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Cu  Cu2  2  0.3333  0.6667  0.2400  1
  Sn  Sn3  1  0.0000  0.0000  0.5000  1
  S  S4  6  0.1639  0.3278  0.2984  1
]