data_TiAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   4.87
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   110.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsSe2
_chemical_formula_sum   'Ti1 As1 Se2'
_cell_volume   85.29
_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  Ti3  1  0.8  0.0  0.37  1.0
  As  As0  1  0.08  0.43  0.5  1.0
  Se  Se1  1  0.63  0.0  0.25  1.0
  Se  Se2  1  0.17  0.43  0.04  1.0

data_TiAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.77
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsSe2
_chemical_formula_sum   'Ti1 As1 Se2'
_cell_volume   85.29
_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  0.2  0.63  0.0  1.0
  As  As1  1  0.92  0.5  0.57  1.0
  Se  Se2  1  0.37  0.75  0.0  1.0
  Se  Se3  1  0.83  0.96  0.57  1.0

Ti As Se Se