data_Be2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Ir3
_chemical_formula_sum   'Be2 Ir3'
_cell_volume   62.4
_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  0.93  0.12  0.79  1.0
  Be  Be1  1  0.0  0.23  0.03  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.93  0.12  0.16  1.0
  Ir  Ir4  1  0.0  0.23  0.66  1.0

data_Be2Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Ir3
_chemical_formula_sum   'Be2 Ir3'
_cell_volume   62.4
_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  0.23  0.03  1.0
  Be  Be1  1  0.93  0.12  0.79  1.0
  Ir  Ir2  1  -0.0  0.23  0.66  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0
  Ir  Ir4  1  0.93  0.12  0.16  1.0

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