data_[Li4Mo2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.0419]
_cell_length_b [6.3661]
_cell_length_c [10.6547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2MoCl6]
_chemical_formula_sum '[Li4 Mo2 Cl12]'
_cell_volume [409.8154]
_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
[
  Li  Li0  4  0.0000  0.5000  0.3278  1.0
  Mo  Mo1  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl2  8  0.2255  0.1593  0.3417  1.0
  Cl  Cl3  4  0.2249  0.6851  0.5000  1.0
]