data_[Tm12Hg2As4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8149]
_cell_length_b [4.0219]
_cell_length_c [8.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6HgAs2Se3]
_chemical_formula_sum '[Tm12 Hg2 As4 Se6]'
_cell_volume [577.1296]
_cell_formula_units_Z [2]
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
[
  Tm  Tm0  4  0.0023  0.0000  0.2562  1.0
  Tm  Tm1  4  0.1674  0.5000  0.0924  1.0
  Tm  Tm2  4  0.1711  0.5000  0.5764  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1667  0.0000  0.3354  1.0
  Se  Se5  4  0.1688  0.0000  0.8315  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]