data_BeGaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaIr
_chemical_formula_sum   'Be1 Ga1 Ir1'
_cell_volume   38.18
_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  0.79  1.0
  Ga  Ga1  1  0.0  0.28  0.72  1.0
  Ir  Ir2  1  0.98  0.14  0.12  1.0

data_BeGaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGaIr
_chemical_formula_sum   'Be1 Ga1 Ir1'
_cell_volume   38.18
_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  0.79  0.0  0.0  1.0
  Ga  Ga1  1  0.72  0.0  0.28  1.0
  Ir  Ir2  1  0.12  0.98  0.14  1.0

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