data_Be2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   4.17
_cell_angle_alpha   118.41
_cell_angle_beta   118.41
_cell_angle_gamma   41.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BIr
_chemical_formula_sum   'Be2 B1 Ir1'
_cell_volume   38.15
_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  Be1  1  0.09  0.0  0.01  1.0
  Be  Be2  1  0.97  0.0  0.96  1.0
  B  B0  1  0.62  0.0  0.18  1.0
  Ir  Ir3  1  0.78  0.0  0.23  1.0

data_Be2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.99
_cell_length_c   4.17
_cell_angle_alpha   118.41
_cell_angle_beta   90.0
_cell_angle_gamma   110.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BIr
_chemical_formula_sum   'Be2 B1 Ir1'
_cell_volume   38.15
_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  0.03  0.04  1.0
  Be  Be1  1  0.0  0.91  0.99  1.0
  B  B2  1  0.0  0.38  0.82  1.0
  Ir  Ir3  1  0.0  0.22  0.77  1.0

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