data_[Sc4Tl8As4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [Imma]
_cell_length_a [8.2685]
_cell_length_b [8.5674]
_cell_length_c [11.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ScTl2AsSe4]
_chemical_formula_sum '[Sc4 Tl8 As4 Se16]'
_cell_volume [844.8444]
_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
[
  Sc  Sc0  4  0.2500  0.2500  0.7500  1.0
  Tl  Tl1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.2500  0.2500  0.2500  1.0
  As  As3  4  0.0000  0.0000  0.5000  1.0
  Se  Se4  8  0.0000  0.0352  0.7328  1.0
  Se  Se5  8  0.2187  0.2500  0.5174  1.0
]