data_[Ca8Sn4S12]
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 [8.9900]
_cell_length_b [3.8256]
_cell_length_c [17.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2SnS3]
_chemical_formula_sum '[Ca8 Sn4 S12]'
_cell_volume [596.4127]
_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  0.1294  0.7500  0.7865  1
  Ca  Ca1  4  0.1696  0.7500  0.0284  1
  Sn  Sn2  4  0.0263  0.7500  0.4027  1
  S  S3  4  0.1036  0.7500  0.2654  1
  S  S4  4  0.1143  0.2500  0.9158  1
  S  S5  4  0.1827  0.7500  0.6226  1
]