data_[Sn10As8S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0887]
_cell_length_b [4.0887]
_cell_length_c [29.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sn5As4S]
_chemical_formula_sum '[Sn10 As8 S2]'
_cell_volume [489.0974]
_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
[
  Sn  Sn0  4  0.0000  0.0000  0.1007  1
  Sn  Sn1  4  0.0000  0.0000  0.3003  1
  Sn  Sn2  2  0.0000  0.0000  0.5000  1
  As  As3  4  0.0000  0.0000  0.2000  1
  As  As4  4  0.0000  0.0000  0.4002  1
  S  S5  2  0.0000  0.0000  0.0000  1
]