data_Be2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SiIr
_chemical_formula_sum   'Be2 Si1 Ir1'
_cell_volume   48.52
_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  0.4  0.0  0.92  1.0
  Be  Be1  1  0.4  0.0  0.56  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.74  1.0

data_Be2SiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.71
_cell_length_b   4.8
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2SiIr
_chemical_formula_sum   'Be4 Si2 Ir2'
_cell_volume   97.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.4  0.0  0.56  1.0
  Be  Be1  2  0.4  0.0  0.92  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.74  1.0

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