data_GaSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSb2Ir
_chemical_formula_sum   'Ga1 Sb2 Ir1'
_cell_volume   84.8
_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
  Ga  Ga0  1  0.0  0.0  0.51  1.0
  Sb  Sb2  1  0.0  0.0  0.56  1.0
  Sb  Sb3  1  0.32  0.0  0.34  1.0
  Ir  Ir1  1  0.32  0.0  0.26  1.0

data_GaSb2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GaSb2Ir
_chemical_formula_sum   'Ga1 Sb2 Ir1'
_cell_volume   84.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ga  Ga0  1  0.0  0.0  0.51  1.0
  Sb  Sb1  1  0.0  0.0  0.56  1.0
  Sb  Sb2  1  0.32  0.0  0.34  1.0
  Ir  Ir3  1  0.32  0.0  0.26  1.0

Ga Sb Sb Ir
Ga Sb Sb Ir 0 1 o o o 2 3 o o o 