data_BeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.73
_cell_angle_alpha   105.04
_cell_angle_beta   105.04
_cell_angle_gamma   31.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2
_chemical_formula_sum   'Be2 Ir4'
_cell_volume   74.68
_cell_formula_units_Z   2
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  0.4  0.0  0.21  1.0
  Be  Be1  1  0.91  0.0  0.31  1.0
  Ir  Ir2  1  0.44  0.0  0.11  1.0
  Ir  Ir3  1  0.52  0.0  0.93  1.0
  Ir  Ir4  1  0.87  0.0  0.41  1.0
  Ir  Ir5  1  0.79  0.0  0.59  1.0

data_BeIr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.75
_cell_length_b   5.11
_cell_length_c   5.73
_cell_angle_alpha   105.04
_cell_angle_beta   90.0
_cell_angle_gamma   105.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BeIr2
_chemical_formula_sum   'Be2 Ir4'
_cell_volume   74.68
_cell_formula_units_Z   2
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  2  0.0  0.26  0.55  1.0
  Ir  Ir1  2  0.0  0.13  0.83  1.0
  Ir  Ir2  2  0.0  0.22  0.65  1.0

Be Be Ir Ir Ir Ir
Be Be Ir Ir Ir Ir 0 2 o o o 1 4 o o o 2 3 o o - 4 5 o o o 