data_[Rb4Ti4Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9997]
_cell_length_b [7.8857]
_cell_length_c [7.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTiHgSe3]
_chemical_formula_sum '[Rb4 Ti4 Hg4 Se12]'
_cell_volume [828.8099]
_cell_formula_units_Z [4]
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
[
  Rb  Rb0  4  0.1708  0.5000  0.2454  1.0
  Ti  Ti1  4  0.0701  0.0000  0.8763  1.0
  Hg  Hg2  4  0.0000  0.1875  0.5000  1.0
  Se  Se3  8  0.1413  0.2582  0.8067  1.0
  Se  Se4  4  0.1076  0.0000  0.2206  1.0
]