data_GaSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   125.04
_cell_angle_beta   125.04
_cell_angle_gamma   81.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSiIr2
_chemical_formula_sum   'Ga1 Si1 Ir2'
_cell_volume   55.66
_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  0.0  0.35  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.04  0.67  1.0
  Ir  Ir2  1  0.04  0.0  0.67  1.0

data_GaSiIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   130.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaSiIr2
_chemical_formula_sum   'Ga2 Si2 Ir4'
_cell_volume   111.33
_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
  Ga  Ga0  2  0.0  0.0  0.35  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  4  0.48  0.48  0.63  1.0

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