data_TiZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   4.43
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Se
_chemical_formula_sum   'Ti1 Zn2 Se1'
_cell_volume   67.18
_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  Ti1  1  0.74  0.0  0.4  1.0
  Zn  Zn2  1  0.18  0.22  0.4  1.0
  Zn  Zn3  1  0.9  0.0  0.23  1.0
  Se  Se0  1  1.0  0.22  0.5  1.0

data_TiZn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.43
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Se
_chemical_formula_sum   'Ti1 Zn2 Se1'
_cell_volume   67.18
_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  0.74  0.0  0.4  1.0
  Zn  Zn1  1  0.18  0.22  0.4  1.0
  Zn  Zn2  1  0.9  0.0  0.23  1.0
  Se  Se3  1  1.0  0.22  0.5  1.0

Ti Zn Zn Se