data_ZnGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.84
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGa2Se
_chemical_formula_sum   'Zn1 Ga2 Se1'
_cell_volume   78.27
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.47  0.92  0.59  1.0
  Ga  Ga1  1  0.47  0.92  0.36  1.0
  Se  Se2  1  0.0  0.0  0.48  1.0

data_ZnGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.84
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGa2Se
_chemical_formula_sum   'Zn1 Ga2 Se1'
_cell_volume   78.27
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.47  0.92  0.36  1.0
  Ga  Ga2  1  0.47  0.92  0.59  1.0
  Se  Se3  1  0.0  0.0  0.48  1.0

Zn Ga Ga Se
Zn Ga Ga Se 0 1 - - - 0 1 o - - 0 2 - - o 0 2 o - o 0 0 + o o 0 3 o o o 1 3 o + o 1 3 + + o 1 2 o o o 2 3 o + o 2 3 + + o 