data_BeGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.65
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGa2Ir
_chemical_formula_sum   'Be1 Ga2 Ir1'
_cell_volume   54.04
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.48  0.82  0.23  1.0
  Ga  Ga2  1  0.48  0.82  0.79  1.0
  Ir  Ir3  1  0.0  0.0  0.51  1.0

data_BeGa2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.95
_cell_length_b   5.02
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeGa2Ir
_chemical_formula_sum   'Be1 Ga2 Ir1'
_cell_volume   54.04
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.48  0.23  0.82  1.0
  Ir  Ir2  1  0.0  0.5  0.0  1.0

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