data_[Ti8Pd2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8251]
_cell_length_b [6.0316]
_cell_length_c [5.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4PdS]
_chemical_formula_sum '[Ti8 Pd2 S2]'
_cell_volume [210.0507]
_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
[
  Ti  Ti0  4  0.1493  0.1430  0.3791  1
  Ti  Ti1  4  0.3714  0.6604  0.3246  1
  Pd  Pd2  2  0.0000  0.0000  0.0000  1
  S  S3  2  0.5000  0.0000  0.5000  1
]