data_Mn2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   2.97
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoCl
_chemical_formula_sum   'Mn2 Mo1 Cl1'
_cell_volume   60.66
_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  0.8  0.49  0.51  1.0
  Mn  Mn2  1  0.33  0.0  0.99  1.0
  Mo  Mo3  1  0.87  0.49  0.72  1.0
  Cl  Cl0  1  0.83  0.0  0.68  1.0

data_Mn2MoCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.02
_cell_length_b   2.97
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   95.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn2MoCl
_chemical_formula_sum   'Mn2 Mo1 Cl1'
_cell_volume   60.66
_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  0.33  0.5  0.99  1.0
  Mn  Mn1  1  0.8  0.0  0.51  1.0
  Mo  Mo2  1  0.87  0.0  0.72  1.0
  Cl  Cl3  1  0.83  0.5  0.68  1.0

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