data_MnMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.47
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2Cl
_chemical_formula_sum   'Mn1 Mo2 Cl1'
_cell_volume   73.97
_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  0.64  0.73  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.21  1.0
  Mo  Mo3  1  0.64  0.73  0.97  1.0
  Cl  Cl0  1  0.0  0.0  0.71  1.0

data_MnMo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.47
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2Cl
_chemical_formula_sum   'Mn1 Mo2 Cl1'
_cell_volume   73.97
_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  Mn0  1  0.64  0.73  0.33  1.0
  Mo  Mo1  1  0.0  0.0  0.21  1.0
  Mo  Mo2  1  0.64  0.73  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.71  1.0

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