data_Mn2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoCl
_chemical_formula_sum   'Mn2 Mo1 Cl1'
_cell_volume   52.13
_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  0.41  0.41  0.14  1.0
  Mn  Mn2  1  0.0  0.0  0.52  1.0
  Mo  Mo3  1  0.41  0.41  0.16  1.0
  Cl  Cl0  1  0.0  0.0  0.95  1.0

data_Mn2MoCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2MoCl
_chemical_formula_sum   'Mn4 Mo2 Cl2'
_cell_volume   104.26
_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  0.52  1.0
  Mn  Mn1  2  0.41  0.0  0.14  1.0
  Mo  Mo2  2  0.41  0.0  0.16  1.0
  Cl  Cl3  2  0.0  0.0  0.95  1.0

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