data_Zr2BeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.43
_cell_angle_alpha   90.74
_cell_angle_beta   90.74
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeIr
_chemical_formula_sum   'Zr2 Be1 Ir1'
_cell_volume   68.78
_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
  Zr  Zr2  1  0.54  0.6  0.71  1.0
  Zr  Zr3  1  0.54  0.4  0.71  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.15  0.0  0.0  1.0

data_Zr2BeIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2BeIr
_chemical_formula_sum   'Zr2 Be1 Ir1'
_cell_volume   68.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  2  0.71  0.4  0.54  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0

Zr Zr Be Ir
Zr Zr Be Ir 0 1 o o o 2 3 o o o 