data_In2SiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   140.12
_cell_angle_beta   140.12
_cell_angle_gamma   57.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiSe
_chemical_formula_sum   'In2 Si1 Se1'
_cell_volume   94.21
_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  0.09  0.0  0.69  1.0
  In  In1  1  0.0  0.0  0.38  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.09  0.69  1.0

data_In2SiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.14
_cell_angle_alpha   109.94
_cell_angle_beta   109.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2SiSe
_chemical_formula_sum   'In2 Si1 Se1'
_cell_volume   94.21
_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  0.31  0.0  0.4  1.0
  In  In1  1  0.62  0.0  0.62  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.4  0.09  0.4  1.0

In In Si Se
In In Si Se 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o - 