data_Mn3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.3
_cell_length_b   8.3
_cell_length_c   8.3
_cell_angle_alpha   17.91
_cell_angle_beta   17.91
_cell_angle_gamma   17.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Al
_chemical_formula_sum   'Mn3 Al1'
_cell_volume   47.23
_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  Mn1  1  0.0  0.0  0.46  1.0
  Mn  Mn2  1  0.0  0.0  0.25  1.0
  Mn  Mn3  1  0.0  0.0  0.04  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Mn3Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   2.58
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   100.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3Al
_chemical_formula_sum   'Mn6 Al2'
_cell_volume   94.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.54  1.0
  Mn  Mn1  2  0.0  0.0  0.75  1.0
  Mn  Mn2  2  0.0  0.0  0.96  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Mn Mn Mn Al
Mn Mn Mn Al 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 