data_Be2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.35
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SiIr
_chemical_formula_sum   'Be2 Si1 Ir1'
_cell_volume   45.1
_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  0.41  0.68  0.06  1.0
  Be  Be1  1  0.0  0.0  0.11  1.0
  Si  Si3  1  0.0  0.0  0.6  1.0
  Ir  Ir2  1  0.41  0.68  0.39  1.0

data_Be2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.35
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SiIr
_chemical_formula_sum   'Be2 Si1 Ir1'
_cell_volume   45.1
_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  0.11  1.0
  Be  Be1  1  0.41  0.68  0.06  1.0
  Si  Si2  1  0.0  0.0  0.6  1.0
  Ir  Ir3  1  0.41  0.68  0.39  1.0

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