data_Y2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.39
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   91.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MoCl
_chemical_formula_sum   'Y2 Mo1 Cl1'
_cell_volume   100.94
_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  Y2  1  0.94  0.69  0.85  1.0
  Y  Y3  1  0.52  0.69  0.37  1.0
  Mo  Mo1  1  0.73  0.0  0.11  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Y2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.63
_cell_length_c   8.22
_cell_angle_alpha   91.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MoCl
_chemical_formula_sum   'Y2 Mo1 Cl1'
_cell_volume   100.94
_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  Y0  1  0.31  0.06  0.15  1.0
  Y  Y1  1  0.31  0.48  0.63  1.0
  Mo  Mo2  1  0.0  0.27  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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