data_InFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   33.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeSe2
_chemical_formula_sum   'In1 Fe1 Se2'
_cell_volume   87.2
_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  0.76  0.0  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.09  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.76  0.0  0.52  1.0

data_InFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.84
_cell_length_c   6.74
_cell_angle_alpha   106.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeSe2
_chemical_formula_sum   'In1 Fe1 Se2'
_cell_volume   87.2
_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  0.24  0.53  0.53  1.0
  Fe  Fe1  1  0.0  0.09  0.09  1.0
  Se  Se2  1  0.0  0.63  0.63  1.0
  Se  Se3  1  0.24  0.52  0.52  1.0

In Fe Se Se