data_Be2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   144.4
_cell_angle_beta   132.78
_cell_angle_gamma   60.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CuIr
_chemical_formula_sum   'Be2 Cu1 Ir1'
_cell_volume   42.93
_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  0.03  1.0
  Be  Be1  1  0.43  0.0  1.0  1.0
  Cu  Cu2  1  0.0  0.0  0.95  1.0
  Ir  Ir3  1  0.0  0.87  0.09  1.0

data_Be2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.74
_cell_length_c   4.66
_cell_angle_alpha   113.61
_cell_angle_beta   107.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CuIr
_chemical_formula_sum   'Be2 Cu1 Ir1'
_cell_volume   42.93
_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  0.43  0.0  0.43  1.0
  Be  Be1  1  0.97  0.97  0.97  1.0
  Cu  Cu2  1  0.05  0.05  0.05  1.0
  Ir  Ir3  1  0.91  0.78  0.78  1.0

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