data_In2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   138.66
_cell_angle_beta   138.66
_cell_angle_gamma   59.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2FeSe
_chemical_formula_sum   'In2 Fe1 Se1'
_cell_volume   86.78
_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  0.07  0.0  0.54  1.0
  In  In2  1  0.0  0.07  0.54  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.08  1.0

data_In2FeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   119.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2FeSe
_chemical_formula_sum   'In4 Fe2 Se2'
_cell_volume   173.56
_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
  In  In0  4  0.03  0.03  0.53  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.92  1.0

In In Fe Se
In In Fe Se 0 1 o o o 2 3 o o o 