data_TiAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.55
_cell_angle_alpha   94.46
_cell_angle_beta   94.46
_cell_angle_gamma   41.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Se
_chemical_formula_sum   'Ti1 As2 Se1'
_cell_volume   86.52
_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  0.98  0.0  0.88  1.0
  As  As0  1  0.44  0.0  0.45  1.0
  As  As1  1  0.96  0.0  0.47  1.0
  Se  Se2  1  0.59  0.0  0.5  1.0

data_TiAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.87
_cell_length_c   5.55
_cell_angle_alpha   94.46
_cell_angle_beta   90.0
_cell_angle_gamma   110.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Se
_chemical_formula_sum   'Ti1 As2 Se1'
_cell_volume   86.52
_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  0.0  0.02  0.12  1.0
  As  As1  1  0.0  0.04  0.53  1.0
  As  As2  1  0.0  0.56  0.55  1.0
  Se  Se3  1  0.0  0.41  0.5  1.0

Ti As As Se