data_[Ca12Sn8S28]
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 [P2_1/c]
_cell_length_a [10.5219]
_cell_length_b [6.6135]
_cell_length_c [17.4868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Sn2S7]
_chemical_formula_sum '[Ca12 Sn8 S28]'
_cell_volume [1205.6780]
_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  0.0400  0.7248  0.3785  1
  Ca  Ca1  4  0.2522  0.7327  0.1710  1
  Ca  Ca2  4  0.4915  0.7157  0.8824  1
  Sn  Sn3  4  0.2086  0.2010  0.5014  1
  Sn  Sn4  4  0.2726  0.2016  0.7980  1
  S  S5  4  0.0126  0.7365  0.0475  1
  S  S6  4  0.0823  0.0162  0.7484  1
  S  S7  4  0.2341  0.1410  0.1287  1
  S  S8  4  0.2527  0.5594  0.8192  1
  S  S9  4  0.3226  0.0526  0.9304  1
  S  S10  4  0.3493  0.5823  0.0330  1
  S  S11  4  0.4506  0.0207  0.7570  1
]