data_[Ca2Ti2Cu4S8]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.1201]
_cell_length_b [7.0140]
_cell_length_c [7.5326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [CaTi(CuS2)2]
_chemical_formula_sum '[Ca2 Ti2 Cu4 S8]'
_cell_volume [323.3463]
_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  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.5000  1
  Cu  Cu2  4  0.0000  0.5000  0.1698  1
  S  S3  8  0.2094  0.1888  0.3186  1
]