data_BeAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.4
_cell_angle_alpha   106.47
_cell_angle_beta   106.47
_cell_angle_gamma   30.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Cu
_chemical_formula_sum   'Be1 Al2 Cu1'
_cell_volume   52.8
_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  Be2  1  0.89  0.0  0.24  1.0
  Al  Al0  1  0.1  0.0  0.21  1.0
  Al  Al1  1  0.3  0.0  0.92  1.0
  Cu  Cu3  1  0.15  0.0  0.95  1.0

data_BeAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.4
_cell_length_c   4.97
_cell_angle_alpha   106.47
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2Cu
_chemical_formula_sum   'Be1 Al2 Cu1'
_cell_volume   52.8
_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  0.24  0.89  1.0
  Al  Al1  1  0.0  0.21  0.1  1.0
  Al  Al2  1  0.0  0.92  0.3  1.0
  Cu  Cu3  1  0.0  0.95  0.15  1.0

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