data_InGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.2
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGe2Se
_chemical_formula_sum   'In1 Ge2 Se1'
_cell_volume   88.88
_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  0.5  0.0  0.66  1.0
  Ge  Ge0  1  0.58  0.6  0.27  1.0
  Ge  Ge1  1  0.41  0.6  0.06  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_InGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.2
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   92.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGe2Se
_chemical_formula_sum   'In1 Ge2 Se1'
_cell_volume   88.88
_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  0.5  0.0  0.66  1.0
  Ge  Ge1  1  0.41  0.6  0.06  1.0
  Ge  Ge2  1  0.58  0.6  0.27  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

In Ge Ge Se