data_Sb2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.65
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrSe
_chemical_formula_sum   'Sb2 Ir1 Se1'
_cell_volume   86.15
_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
  Sb  Sb1  1  0.26  0.83  0.44  1.0
  Sb  Sb2  1  0.51  0.83  0.2  1.0
  Ir  Ir0  1  0.85  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Sb2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.65
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrSe
_chemical_formula_sum   'Sb2 Ir1 Se1'
_cell_volume   86.15
_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
  Sb  Sb0  1  0.26  0.83  0.44  1.0
  Sb  Sb1  1  0.51  0.83  0.2  1.0
  Ir  Ir2  1  0.85  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sb Sb Ir Se
Sb Sb Ir Se 0 1 o o o 1 3 o + o 1 3 + + o 2 3 + o + 