data_[Hf3Mg3Cr6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2255]
_cell_length_b [6.2255]
_cell_length_c [16.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [HfMg(CrS3)2]
_chemical_formula_sum '[Hf3 Mg3 Cr6 S18]'
_cell_volume [568.1011]
_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  0.3201  1.0
  Mg  Mg1  3  0.0000  0.0000  0.8160  1.0
  Cr  Cr2  3  0.0000  0.0000  0.0089  1.0
  Cr  Cr3  3  0.0000  0.0000  0.5092  1.0
  S  S4  9  0.0303  0.3447  0.5844  1.0
  S  S5  9  0.0356  0.6913  0.0846  1.0
]