data_[K6Nd4Er2S12]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1675]
_cell_length_b [12.4146]
_cell_length_c [7.7668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Nd2ErS6]
_chemical_formula_sum '[K6 Nd4 Er2 S12]'
_cell_volume [657.5236]
_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  0.0000  0.1675  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  4  0.0000  0.3334  0.0000  1
  Er  Er3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2299  0.1616  0.2049  1
  S  S5  4  0.2453  0.5000  0.2047  1
]