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 [11.0202]
_cell_length_b [3.9648]
_cell_length_c [11.2882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(ErS2)3]
_chemical_formula_sum '[Nd2 Er6 S12]'
_cell_volume [466.9338]
_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  0.4515  0.7500  0.8053  1.0
  Er  Er1  2  0.0596  0.7500  0.6674  1.0
  Er  Er2  2  0.1803  0.2500  0.0017  1.0
  Er  Er3  2  0.3390  0.7500  0.4133  1.0
  S  S4  2  0.0224  0.7500  0.8884  1.0
  S  S5  2  0.1049  0.7500  0.4408  1.0
  S  S6  2  0.2357  0.2500  0.7724  1.0
  S  S7  2  0.3032  0.2500  0.2512  1.0
  S  S8  2  0.3819  0.7500  0.0365  1.0
  S  S9  2  0.4179  0.2500  0.5938  1.0
]