data_[Sm4Tl4As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2820]
_cell_length_b [15.6719]
_cell_length_c [10.3295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmTlAsSe3]
_chemical_formula_sum '[Sm4 Tl4 As4 Se12]'
_cell_volume [693.1757]
_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
[
  Sm  Sm0  4  0.0000  0.5000  0.0000  1
  Tl  Tl1  4  0.0000  0.2382  0.2500  1
  As  As2  4  0.0000  0.0461  0.7500  1
  Se  Se3  8  0.0000  0.1303  0.5485  1
  Se  Se4  4  0.0000  0.3996  0.7500  1
]