data_GaSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.43
_cell_angle_alpha   93.89
_cell_angle_beta   93.89
_cell_angle_gamma   41.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSi2Ir
_chemical_formula_sum   'Ga1 Si2 Ir1'
_cell_volume   59.66
_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  0.99  0.0  0.24  1.0
  Si  Si2  1  0.11  0.0  0.11  1.0
  Si  Si3  1  0.88  0.0  0.38  1.0
  Ir  Ir1  1  0.18  0.0  0.9  1.0

data_GaSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.43
_cell_length_c   4.51
_cell_angle_alpha   93.89
_cell_angle_beta   110.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSi2Ir
_chemical_formula_sum   'Ga1 Si2 Ir1'
_cell_volume   59.66
_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  0.24  0.99  1.0
  Si  Si1  1  0.0  0.11  0.11  1.0
  Si  Si2  1  0.0  0.38  0.88  1.0
  Ir  Ir3  1  0.0  0.9  0.18  1.0

Ga Si Si Ir
Ga Si Si Ir 0 2 o o o 0 1 + o o 1 3 o o - 