data_[Nd2Er6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [11.0172]
_cell_length_b [3.9600]
_cell_length_c [11.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(ErS2)3]
_chemical_formula_sum '[Nd2 Er6 S12]'
_cell_volume [465.2498]
_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
[
  Nd  Nd0  2  0.0482  0.7500  0.1944  1
  Er  Er1  2  0.1611  0.7500  0.5863  1
  Er  Er2  2  0.3199  0.2500  0.9980  1
  Er  Er3  2  0.4390  0.7500  0.3326  1
  S  S4  2  0.0818  0.2500  0.4058  1
  S  S5  2  0.1184  0.7500  0.9636  1
  S  S6  2  0.1963  0.2500  0.7487  1
  S  S7  2  0.2634  0.2500  0.2275  1
  S  S8  2  0.3958  0.7500  0.5607  1
  S  S9  2  0.4777  0.7500  0.1117  1
]