data_MnAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.25
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlCu2
_chemical_formula_sum   'Mn1 Al1 Cu2'
_cell_volume   51.72
_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  0.41  0.62  0.78  1.0
  Al  Al0  1  0.0  0.0  0.27  1.0
  Cu  Cu1  1  0.41  0.62  0.05  1.0
  Cu  Cu2  1  0.0  0.0  0.38  1.0

data_MnAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.25
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlCu2
_chemical_formula_sum   'Mn1 Al1 Cu2'
_cell_volume   51.72
_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  0.41  0.62  0.78  1.0
  Al  Al1  1  0.0  0.0  0.27  1.0
  Cu  Cu2  1  0.0  0.0  0.38  1.0
  Cu  Cu3  1  0.41  0.62  0.05  1.0

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