data_Be2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   121.03
_cell_angle_beta   119.5
_cell_angle_gamma   89.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2IrPd
_chemical_formula_sum   'Be2 Ir1 Pd1'
_cell_volume   44.08
_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  0.42  1.0
  Be  Be1  1  0.95  0.0  0.4  1.0
  Ir  Ir2  1  0.0  0.0  0.82  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Be2IrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   60.5
_cell_angle_beta   60.52
_cell_angle_gamma   60.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2IrPd
_chemical_formula_sum   'Be2 Ir1 Pd1'
_cell_volume   44.08
_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  0.42  0.0  0.58  1.0
  Be  Be1  1  0.44  0.95  0.6  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.82  0.0  0.18  1.0

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