data_Mn2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.11
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AlCl
_chemical_formula_sum   'Mn2 Al1 Cl1'
_cell_volume   65.08
_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  0.5  0.56  0.51  1.0
  Mn  Mn3  1  0.5  0.56  0.48  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.56  0.5  1.0

data_Mn2AlCl
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   2.99
_cell_length_b   7.0
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Mn2AlCl
_chemical_formula_sum   'Mn2 Al1 Cl1'
_cell_volume   65.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.5  0.49  0.44  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.5  0.44  1.0

Mn Mn Al Cl
Mn Mn Al Cl 0 1 o o o 0 3 + o o 0 3 o o o 1 3 + o o 1 3 o o o 2 2 + o o 2 2 o + o 2 3 o - - 2 3 o - o 