data_[Ti1Pt1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3102]
_cell_length_b [5.7284]
_cell_length_c [18.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiPtSe3]
_chemical_formula_sum '[Ti1 Pt1 Se3]'
_cell_volume [346.5837]
_cell_formula_units_Z [1]
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  1  0.1318  0.5000  0.4988  1
  Pt  Pt1  1  0.6705  0.0000  0.4654  1
  Se  Se2  2  0.6391  0.2524  0.5717  1
  Se  Se3  1  0.6496  0.5000  0.3924  1
]