data_[Cd1Ni3S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8600]
_cell_length_b [6.7123]
_cell_length_c [18.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [97.5119]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdNi3S4]
_chemical_formula_sum '[Cd1 Ni3 S4]'
_cell_volume [469.2472]
_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
[
  Cd  Cd0  1  0.6163  0.5881  0.4606  1
  Ni  Ni1  1  0.0772  0.3682  0.5341  1
  Ni  Ni2  1  0.4011  0.9274  0.5451  1
  Ni  Ni3  1  0.9251  0.0548  0.4571  1
  S  S4  1  0.0435  0.3639  0.4133  1
  S  S5  1  0.2819  0.6260  0.5922  1
  S  S6  1  0.4040  0.9220  0.4205  1
  S  S7  1  0.9366  0.0742  0.5772  1
]