data_HfBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ir
_chemical_formula_sum   'Hf1 Be2 Ir1'
_cell_volume   51.82
_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
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.45  0.45  0.26  1.0
  Be  Be1  1  0.45  0.45  0.9  1.0
  Ir  Ir3  1  0.0  0.0  0.08  1.0

data_HfBe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBe2Ir
_chemical_formula_sum   'Hf2 Be4 Ir2'
_cell_volume   103.65
_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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.45  0.0  0.26  1.0
  Be  Be2  2  0.45  0.0  0.9  1.0
  Ir  Ir3  2  0.0  0.0  0.08  1.0

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