data_[Ca2Ti2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9806]
_cell_length_b [6.7944]
_cell_length_c [6.9901]
_cell_angle_alpha [112.6741]
_cell_angle_beta [103.3158]
_cell_angle_gamma [103.6947]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTiS3]
_chemical_formula_sum '[Ca2 Ti2 S6]'
_cell_volume [237.6888]
_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  1  0.3728  0.2140  0.5587  1.0
  Ca  Ca1  1  0.7742  0.6553  0.2368  1.0
  Ti  Ti2  1  0.5157  0.0221  0.0649  1.0
  Ti  Ti3  1  0.9880  0.0061  0.9709  1.0
  S  S4  1  0.1167  0.8906  0.6836  1.0
  S  S5  1  0.1960  0.8144  0.1465  1.0
  S  S6  1  0.3554  0.3362  0.2093  1.0
  S  S7  1  0.5914  0.6940  0.8476  1.0
  S  S8  1  0.7436  0.2277  0.9113  1.0
  S  S9  1  0.8460  0.1397  0.3705  1.0
]