data_NaMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   3.74
_cell_angle_alpha   92.05
_cell_angle_beta   92.05
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoCl2
_chemical_formula_sum   'Na1 Mo1 Cl2'
_cell_volume   96.59
_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  Na3  1  0.69  0.0  0.16  1.0
  Mo  Mo2  1  0.38  0.0  0.5  1.0
  Cl  Cl0  1  0.02  0.0  0.36  1.0
  Cl  Cl1  1  0.59  0.0  0.31  1.0

data_NaMoCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.92
_cell_length_c   6.89
_cell_angle_alpha   106.52
_cell_angle_beta   92.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoCl2
_chemical_formula_sum   'Na1 Mo1 Cl2'
_cell_volume   96.59
_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  0.84  0.0  0.31  1.0
  Mo  Mo1  1  0.5  0.0  0.62  1.0
  Cl  Cl2  1  0.64  0.0  0.98  1.0
  Cl  Cl3  1  0.69  0.0  0.41  1.0

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