data_[Nd2Ho6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ho  1.2300  1.7500  1.0410
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0569]
_cell_length_b [3.9802]
_cell_length_c [11.3287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(HoS2)3]
_chemical_formula_sum '[Nd2 Ho6 S12]'
_cell_volume [472.1105]
_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  0.4517  0.7500  0.8058  1.0
  Ho  Ho1  2  0.0602  0.7500  0.6676  1.0
  Ho  Ho2  2  0.1805  0.2500  0.0020  1.0
  Ho  Ho3  2  0.3390  0.7500  0.4136  1.0
  S  S4  2  0.0224  0.7500  0.8885  1.0
  S  S5  2  0.1045  0.7500  0.4405  1.0
  S  S6  2  0.2366  0.2500  0.7728  1.0
  S  S7  2  0.3040  0.2500  0.2511  1.0
  S  S8  2  0.3826  0.7500  0.0367  1.0
  S  S9  2  0.4178  0.2500  0.5944  1.0
]