data_BeZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2Ir
_chemical_formula_sum   'Be1 Zn2 Ir1'
_cell_volume   52.84
_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  0.0  1.0
  Zn  Zn2  1  0.25  0.18  0.45  1.0
  Zn  Zn3  1  0.25  0.82  0.45  1.0
  Ir  Ir1  1  0.5  0.0  0.0  1.0

data_BeZn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   111.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZn2Ir
_chemical_formula_sum   'Be1 Zn2 Ir1'
_cell_volume   52.84
_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  0.0  1.0
  Zn  Zn1  1  0.45  0.25  0.82  1.0
  Zn  Zn2  1  0.45  0.25  0.18  1.0
  Ir  Ir3  1  0.0  0.5  0.0  1.0

Be Zn Zn Ir