data_[Er3Hf3Cr6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hf  1.3000  1.5500  0.8500
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.3635]
_cell_length_b [6.3635]
_cell_length_c [17.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ErHf(CrS3)2]
_chemical_formula_sum '[Er3 Hf3 Cr6 S18]'
_cell_volume [610.6741]
_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
[
  Er  Er0  3  0.0000  0.0000  0.1851  1.0
  Hf  Hf1  3  0.0000  0.0000  0.6790  1.0
  Cr  Cr2  3  0.0000  0.0000  0.4902  1.0
  Cr  Cr3  3  0.0000  0.0000  0.9939  1.0
  S  S4  9  0.0092  0.3576  0.7468  1.0
  S  S5  9  0.0099  0.6248  0.2500  1.0
]