data_MnAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.83
_cell_angle_alpha   100.07
_cell_angle_beta   100.07
_cell_angle_gamma   34.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Cu
_chemical_formula_sum   'Mn1 Al2 Cu1'
_cell_volume   52.42
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.05  0.0  0.16  1.0
  Al  Al1  1  0.43  0.0  0.59  1.0
  Cu  Cu2  1  0.74  0.0  0.38  1.0

data_MnAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.39
_cell_length_c   4.83
_cell_angle_alpha   100.07
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Cu
_chemical_formula_sum   'Mn1 Al2 Cu1'
_cell_volume   52.42
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.57  0.41  1.0
  Al  Al2  1  0.0  0.95  0.84  1.0
  Cu  Cu3  1  0.0  0.26  0.62  1.0

Mn Al Al Cu
Mn Al Al Cu 0 1 o o o 1 3 - o o 2 3 o o o 