data_[Ca10Sn2S12]
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 [C2/m]
_cell_length_a [7.0464]
_cell_length_b [12.2039]
_cell_length_c [7.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5SnS6]
_chemical_formula_sum '[Ca10 Sn2 S12]'
_cell_volume [570.7134]
_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
[
  Ca  Ca0  4  0.0000  0.1647  0.5000  1
  Ca  Ca1  4  0.0000  0.3328  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Sn  Sn3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2459  0.3305  0.7469  1
  S  S5  4  0.2451  0.5000  0.2535  1
]