data_ZnGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGa2Se
_chemical_formula_sum   'Zn1 Ga2 Se1'
_cell_volume   79.67
_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  0.15  0.0  0.16  1.0
  Ga  Ga1  1  0.0  0.15  0.16  1.0
  Se  Se2  1  0.0  0.0  0.32  1.0

data_ZnGa2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnGa2Se
_chemical_formula_sum   'Zn2 Ga4 Se2'
_cell_volume   159.34
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  4  0.43  0.43  0.01  1.0
  Se  Se2  2  0.0  0.0  0.32  1.0

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