data_[Tm12Sb4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9714]
_cell_length_b [13.8532]
_cell_length_c [7.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3SbSe6]
_chemical_formula_sum '[Tm12 Sb4 Se24]'
_cell_volume [1068.0702]
_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
[
  Tm  Tm0  8  0.1843  0.1007  0.4816  1
  Tm  Tm1  4  0.0000  0.4068  0.3816  1
  Sb  Sb2  4  0.0000  0.1788  0.0012  1
  Se  Se3  8  0.1662  0.4669  0.6762  1
  Se  Se4  8  0.1707  0.2693  0.2069  1
  Se  Se5  4  0.0000  0.0085  0.2551  1
  Se  Se6  4  0.0000  0.2318  0.6178  1
]