data_In2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   134.78
_cell_angle_beta   134.78
_cell_angle_gamma   65.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2GeAs
_chemical_formula_sum   'In2 Ge1 As1'
_cell_volume   92.38
_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  In2  1  0.2  0.0  0.4  1.0
  In  In3  1  0.0  0.0  0.79  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.2  0.4  1.0

data_In2GeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.71
_cell_angle_alpha   112.61
_cell_angle_beta   112.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2GeAs
_chemical_formula_sum   'In2 Ge1 As1'
_cell_volume   92.38
_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  In0  1  0.4  0.2  0.2  1.0
  In  In1  1  0.79  0.79  0.79  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.2  0.4  0.2  1.0

In In Ge As
In In Ge As 0 3 o o o 1 2 o o + 