data_InFeSO2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   InFeSO2
_chemical_formula_sum   'In1 Fe1 S1 O2'
_cell_volume   84.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.5  0.88  1.0
  Fe  Fe1  1  0.0  0.0  0.11  1.0
  S  S2  1  0.0  0.5  0.26  1.0
  O  O3  1  0.5  0.0  0.95  1.0
  O  O4  1  0.5  0.5  0.4  1.0

In Fe S O O
data_InFeSO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeSO2
_chemical_formula_sum   'In1 Fe1 S1 O2'
_cell_volume   84.17
_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  In1  1  0.88  0.5  0.5  1.0
  Fe  Fe0  1  0.11  0.0  0.0  1.0
  S  S2  1  0.26  0.0  0.5  1.0
  O  O3  1  0.95  0.5  0.0  1.0
  O  O4  1  0.4  0.5  0.5  1.0
