data_InGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.48
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGa2As
_chemical_formula_sum   'In1 Ga2 As1'
_cell_volume   86.7
_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
  In  In3  1  0.0  0.0  0.19  1.0
  Ga  Ga1  1  0.51  0.24  0.43  1.0
  Ga  Ga2  1  0.51  0.24  0.96  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_InGa2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.48
_cell_length_b   3.03
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   InGa2As
_chemical_formula_sum   'In1 Ga2 As1'
_cell_volume   86.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  In  In0  1  0.0  0.0  0.19  1.0
  Ga  Ga1  1  0.24  0.5  0.43  1.0
  Ga  Ga2  1  0.24  0.5  0.96  1.0
  As  As3  1  0.0  0.0  0.0  1.0

In Ga Ga As
In Ga Ga As 0 3 o o o 0 1 o o o 0 1 - o o 2 3 o o + 2 3 + o + 