data_YMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMoCl2
_chemical_formula_sum   'Y1 Mo1 Cl2'
_cell_volume   89.99
_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
  Y  Y3  1  0.0  0.0  0.37  1.0
  Mo  Mo2  1  0.62  0.62  0.11  1.0
  Cl  Cl0  1  0.62  0.62  0.1  1.0
  Cl  Cl1  1  0.0  0.0  0.95  1.0

data_YMoCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMoCl2
_chemical_formula_sum   'Y2 Mo2 Cl4'
_cell_volume   179.98
_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
  Y  Y0  2  0.0  0.0  0.37  1.0
  Mo  Mo1  2  0.12  0.5  0.11  1.0
  Cl  Cl2  2  0.0  0.0  0.95  1.0
  Cl  Cl3  2  0.12  0.5  0.1  1.0

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