data_Mn2AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   144.9
_cell_angle_beta   130.41
_cell_angle_gamma   62.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlCu
_chemical_formula_sum   'Mn2 Al1 Cu1'
_cell_volume   49.88
_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  Mn2  1  0.0  0.04  0.08  1.0
  Mn  Mn3  1  0.47  0.0  0.09  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.17  1.0

data_Mn2AlCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.08
_cell_length_c   4.87
_cell_angle_alpha   114.79
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlCu
_chemical_formula_sum   'Mn2 Al1 Cu1'
_cell_volume   49.88
_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  0.38  0.91  0.38  1.0
  Mn  Mn1  1  0.92  0.96  0.96  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.83  0.83  0.83  1.0

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