data_BeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   10.31
_cell_angle_alpha   164.69
_cell_angle_beta   164.69
_cell_angle_gamma   21.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2
_chemical_formula_sum   'Be2 Ir4'
_cell_volume   76.43
_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  0.0  0.37  0.06  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.37  0.0  0.47  1.0
  Ir  Ir3  1  0.0  0.0  0.71  1.0
  Ir  Ir4  1  0.37  0.0  0.65  1.0
  Ir  Ir5  1  0.0  0.0  0.54  1.0

data_BeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   10.31
_cell_angle_alpha   97.66
_cell_angle_beta   97.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeIr2
_chemical_formula_sum   'Be2 Ir4'
_cell_volume   76.43
_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  0.0  0.0  0.0  1.0
  Be  Be1  1  0.31  0.37  0.31  1.0
  Ir  Ir2  1  0.29  0.0  0.29  1.0
  Ir  Ir3  1  0.35  0.0  0.72  1.0
  Ir  Ir4  1  0.46  0.0  0.46  1.0
  Ir  Ir5  1  0.53  0.0  0.9  1.0

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