data_YMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.66
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   110.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMoCl2
_chemical_formula_sum   'Y1 Mo1 Cl2'
_cell_volume   85.51
_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  0.0  1.0
  Mo  Mo2  1  0.12  0.0  0.0  1.0
  Cl  Cl0  1  0.56  0.23  0.0  1.0
  Cl  Cl1  1  0.56  0.77  0.0  1.0

data_YMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.25
_cell_length_c   5.44
_cell_angle_alpha   117.66
_cell_angle_beta   108.06
_cell_angle_gamma   93.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMoCl2
_chemical_formula_sum   'Y1 Mo1 Cl2'
_cell_volume   85.51
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.12  1.0
  Cl  Cl2  1  0.23  0.23  0.79  1.0
  Cl  Cl3  1  0.77  0.77  0.33  1.0

Y Mo Cl Cl