data_In2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   33.04
_cell_angle_beta   33.04
_cell_angle_gamma   33.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2BSe
_chemical_formula_sum   'In2 B1 Se1'
_cell_volume   80.54
_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  0.0  0.0  0.97  1.0
  In  In2  1  0.0  0.0  0.09  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.53  1.0

data_In2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   3.83
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   109.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   In2BSe
_chemical_formula_sum   'In4 B2 Se2'
_cell_volume   161.08
_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  2  0.0  0.0  0.03  1.0
  In  In1  2  0.0  0.0  0.91  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.47  1.0

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