data_Na2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoCl
_chemical_formula_sum   'Na2 Mo1 Cl1'
_cell_volume   101.84
_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
  Na  Na2  1  0.83  0.07  0.8  1.0
  Na  Na3  1  0.83  0.93  0.8  1.0
  Mo  Mo1  1  0.66  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   93.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoCl
_chemical_formula_sum   'Na2 Mo1 Cl1'
_cell_volume   101.84
_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
  Na  Na0  1  0.8  0.83  0.07  1.0
  Na  Na1  1  0.8  0.83  0.93  1.0
  Mo  Mo2  1  0.0  0.66  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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