data_[Mg2Sc2Tl2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8121]
_cell_length_b [4.0793]
_cell_length_c [9.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgScTlSe3]
_chemical_formula_sum '[Mg2 Sc2 Tl2 Se6]'
_cell_volume [336.9775]
_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
[
  Mg  Mg0  2  0.0787  0.2500  0.6173  1
  Sc  Sc1  2  0.3324  0.7500  0.8712  1
  Tl  Tl2  2  0.2170  0.2500  0.2226  1
  Se  Se3  2  0.1231  0.2500  0.8819  1
  Se  Se4  2  0.2176  0.7500  0.5563  1
  Se  Se5  2  0.4692  0.7500  0.1519  1
]