data_SiMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.04
_cell_angle_alpha   105.99
_cell_angle_beta   105.99
_cell_angle_gamma   109.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Cl
_chemical_formula_sum   'Si1 Mo2 Cl1'
_cell_volume   62.71
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.73  0.97  0.34  1.0
  Mo  Mo2  1  0.73  0.03  0.34  1.0
  Cl  Cl0  1  0.89  0.0  0.0  1.0

data_SiMo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   109.02
_cell_angle_beta   105.99
_cell_angle_gamma   105.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Cl
_chemical_formula_sum   'Si1 Mo2 Cl1'
_cell_volume   62.71
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.34  0.73  0.03  1.0
  Mo  Mo2  1  0.34  0.73  0.97  1.0
  Cl  Cl3  1  0.0  0.89  0.0  1.0

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