data_MnAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   143.26
_cell_angle_beta   129.28
_cell_angle_gamma   64.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlCu2
_chemical_formula_sum   'Mn1 Al1 Cu2'
_cell_volume   52.51
_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  0.53  0.0  0.1  1.0
  Al  Al0  1  0.0  0.0  0.24  1.0
  Cu  Cu1  1  0.53  0.0  0.01  1.0
  Cu  Cu2  1  0.0  0.0  0.99  1.0

data_MnAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.16
_cell_length_c   4.86
_cell_angle_alpha   115.36
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlCu2
_chemical_formula_sum   'Mn1 Al1 Cu2'
_cell_volume   52.51
_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  0.43  0.9  0.43  1.0
  Al  Al1  1  0.76  0.76  0.76  1.0
  Cu  Cu2  1  0.01  0.01  0.01  1.0
  Cu  Cu3  1  0.53  0.99  0.53  1.0

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