data_[K4Ni4Mo2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [C2/m]
_cell_length_a [13.2260]
_cell_length_b [3.6170]
_cell_length_c [7.5099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ni2MoS4]
_chemical_formula_sum '[K4 Ni4 Mo2 S8]'
_cell_volume [343.2109]
_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
[
  K  K0  4  0.1350  0.0000  0.5594  1
  Ni  Ni1  4  0.1692  0.5000  0.9851  1
  Mo  Mo2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0136  0.5000  0.7745  1
  S  S4  4  0.1957  0.0000  0.1642  1
]