data_[Ti1Te1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7439]
_cell_length_b [6.7034]
_cell_length_c [6.7812]
_cell_angle_alpha [98.8594]
_cell_angle_beta [104.3864]
_cell_angle_gamma [90.0473]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiTeSe4]
_chemical_formula_sum '[Ti1 Te1 Se4]'
_cell_volume [162.7469]
_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  0.5000  0.5000  0.5000  1
  Te  Te1  1  0.0000  0.0000  0.5000  1
  Se  Se2  2  0.1032  0.3842  0.7307  1
  Se  Se3  2  0.3906  0.1580  0.2568  1
]