data_MnAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2
_chemical_formula_sum   'Mn2 Al4'
_cell_volume   83.34
_cell_formula_units_Z   2
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  Mn4  1  0.15  0.24  0.3  1.0
  Mn  Mn5  1  0.0  0.49  0.89  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.59  1.0
  Al  Al2  1  0.15  0.24  0.89  1.0
  Al  Al3  1  0.0  0.49  0.3  1.0

data_MnAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2
_chemical_formula_sum   'Mn2 Al4'
_cell_volume   83.34
_cell_formula_units_Z   2
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  0.49  0.89  1.0
  Mn  Mn1  1  0.15  0.24  0.3  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.59  1.0
  Al  Al4  1  0.0  0.49  0.3  1.0
  Al  Al5  1  0.15  0.24  0.89  1.0

Mn Mn Al Al Al Al
Mn Mn Al Al Al Al 0 2 o o o 0 3 o o o 0 5 o o o 1 4 o o o 2 4 o o - 2 3 o o - 3 4 o o o 