data_[Ti4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6807]
_cell_length_b [3.7282]
_cell_length_c [12.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiGaSe3]
_chemical_formula_sum '[Ti4 Ga4 Se12]'
_cell_volume [510.8845]
_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
[
  Ti  Ti0  4  0.0814  0.7500  0.9058  1.0
  Ga  Ga1  4  0.2177  0.2500  0.7187  1.0
  Se  Se2  4  0.0766  0.7500  0.6918  1.0
  Se  Se3  4  0.0896  0.7500  0.1039  1.0
  Se  Se4  4  0.2458  0.7500  0.4044  1.0
]