data_BeReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.94
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeReIr2
_chemical_formula_sum   'Be1 Re1 Ir2'
_cell_volume   53.41
_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
  Re  Re3  1  0.4  0.0  0.48  1.0
  Ir  Ir1  1  0.74  0.97  0.17  1.0
  Ir  Ir2  1  0.79  0.97  0.8  1.0

data_BeReIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.94
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeReIr2
_chemical_formula_sum   'Be1 Re1 Ir2'
_cell_volume   53.41
_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
  Re  Re1  1  0.4  0.0  0.48  1.0
  Ir  Ir2  1  0.74  0.97  0.17  1.0
  Ir  Ir3  1  0.79  0.97  0.8  1.0

Be Re Ir Ir
Be Re Ir Ir 0 3 - - - 0 2 - - o 1 2 - - o 1 2 o - o 1 3 o - o 