data_MnAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.1
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Cl
_chemical_formula_sum   'Mn1 Al2 Cl1'
_cell_volume   71.45
_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  0.5  0.55  0.14  1.0
  Al  Al0  1  0.0  0.0  0.19  1.0
  Al  Al1  1  0.0  0.55  0.54  1.0
  Cl  Cl2  1  0.5  0.0  0.11  1.0

data_MnAl2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.65
_cell_length_b   3.01
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnAl2Cl
_chemical_formula_sum   'Mn1 Al2 Cl1'
_cell_volume   71.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.86  0.5  0.45  1.0
  Al  Al1  1  0.46  0.0  0.45  1.0
  Al  Al2  1  0.81  0.0  0.0  1.0
  Cl  Cl3  1  0.89  0.5  0.0  1.0

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