data_[Mg2Tl10Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1073]
_cell_length_b [4.2187]
_cell_length_c [8.2219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgTl5Se4]
_chemical_formula_sum '[Mg2 Tl10 Se8]'
_cell_volume [610.0927]
_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  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  4  0.1582  0.0000  0.7999  1.0
  Tl  Tl2  4  0.1871  0.0000  0.3350  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0246  0.0000  0.2345  1.0
  Se  Se5  4  0.1576  0.5000  0.0587  1.0
]