data_[Na2Ni2Mo2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6786]
_cell_length_b [3.4050]
_cell_length_c [8.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaNiMoS3]
_chemical_formula_sum '[Na2 Ni2 Mo2 S6]'
_cell_volume [218.0003]
_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  0.2391  0.7500  0.2642  1
  Ni  Ni1  2  0.0777  0.7500  0.6072  1
  Mo  Mo2  2  0.3026  0.2500  0.8211  1
  S  S3  2  0.0939  0.7500  0.8595  1
  S  S4  2  0.2367  0.2500  0.5430  1
  S  S5  2  0.4482  0.2500  0.1315  1
]