data_TiZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Se
_chemical_formula_sum   'Ti1 Zn2 Se1'
_cell_volume   65.98
_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  0.0  0.0  0.21  1.0
  Zn  Zn2  1  0.69  0.69  0.07  1.0
  Zn  Zn3  1  0.0  0.0  0.26  1.0
  Se  Se0  1  0.69  0.69  0.1  1.0

data_TiZn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiZn2Se
_chemical_formula_sum   'Ti2 Zn4 Se2'
_cell_volume   131.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.21  1.0
  Zn  Zn1  2  0.0  0.0  0.26  1.0
  Zn  Zn2  2  0.19  0.5  0.07  1.0
  Se  Se3  2  0.19  0.5  0.1  1.0

Ti Zn Zn Se