data_[Ca4Sn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3069]
_cell_length_b [3.8435]
_cell_length_c [13.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca4 Sn4 S12]'
_cell_volume [440.3032]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0619  0.2500  0.1811  1.0
  Sn  Sn1  4  0.1786  0.7500  0.4443  1.0
  S  S2  4  0.0177  0.7500  0.6087  1.0
  S  S3  4  0.1427  0.7500  0.0102  1.0
  S  S4  4  0.1983  0.2500  0.7806  1.0
]