data_InAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.24
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   105.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsSe2
_chemical_formula_sum   'In1 As1 Se2'
_cell_volume   92.0
_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  0.43  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.99  0.12  0.2  1.0
  Se  Se3  1  0.87  0.12  0.86  1.0

data_InAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.3
_cell_length_c   5.25
_cell_angle_alpha   105.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsSe2
_chemical_formula_sum   'In1 As1 Se2'
_cell_volume   92.0
_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  0.0  0.57  0.47  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.88  0.01  0.8  1.0
  Se  Se3  1  0.88  0.13  0.14  1.0

In As Se Se
In As Se Se 0 2 - o o 0 3 o o o 1 3 - o - 1 2 - o o 