data_[Na2Mo2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.3437]
_cell_length_b [6.3437]
_cell_length_c [10.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [NaMoCl6]
_chemical_formula_sum '[Na2 Mo2 Cl12]'
_cell_volume [429.1174]
_cell_formula_units_Z [2]
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  2  0.5000  0.5000  0.2500  1
  Mo  Mo1  2  0.0000  0.5000  0.5000  1
  Cl  Cl2  8  0.1482  0.7164  0.3452  1
  Cl  Cl3  4  0.2887  0.6948  0.0000  1
]