data_[K8Nd4Ga4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5197]
_cell_length_b [11.8838]
_cell_length_c [8.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2NdGaS4]
_chemical_formula_sum '[K8 Nd4 Ga4 S16]'
_cell_volume [819.3813]
_cell_formula_units_Z [4]
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  0.0000  0.5000  0.0000  1
  K  K1  4  0.2500  0.2500  0.0000  1
  Nd  Nd2  4  0.2500  0.2500  0.5000  1
  Ga  Ga3  4  0.0000  0.0000  0.0000  1
  S  S4  8  0.0055  0.2338  0.0268  1
  S  S5  8  0.1977  0.0067  0.4848  1
]