data_[Nd3Ho6S3]
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 [R3m]
_cell_length_a [3.7236]
_cell_length_b [3.7236]
_cell_length_c [28.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdHo2S]
_chemical_formula_sum '[Nd3 Ho6 S3]'
_cell_volume [337.1854]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4998  1
  Ho  Ho1  3  0.0000  0.0000  0.0596  1
  Ho  Ho2  3  0.0000  0.0000  0.2738  1
  S  S3  3  0.0000  0.0000  0.6668  1
]