data_[Hf3Sc6Mn3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.4201]
_cell_length_b [6.4201]
_cell_length_c [17.6034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfSc2MnS6]
_chemical_formula_sum '[Hf3 Sc6 Mn3 S18]'
_cell_volume [628.3596]
_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
[
  Hf  Hf0  3  0.0000  0.0000  0.8227  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0130  1.0
  Sc  Sc2  3  0.0000  0.0000  0.5104  1.0
  Mn  Mn3  3  0.0000  0.0000  0.3173  1.0
  S  S4  9  0.0008  0.3106  0.9167  1.0
  S  S5  9  0.0107  0.6927  0.4160  1.0
]