data_[Mg2Tl2Ga2Se6]
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
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1498]
_cell_length_b [3.9088]
_cell_length_c [11.6395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgTlGaSe3]
_chemical_formula_sum '[Mg2 Tl2 Ga2 Se6]'
_cell_volume [348.0891]
_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  0.3350  0.7500  0.8958  1.0
  Tl  Tl1  2  0.2966  0.2500  0.2722  1.0
  Ga  Ga2  2  0.0832  0.2500  0.6245  1.0
  Se  Se3  2  0.0766  0.2500  0.8242  1.0
  Se  Se4  2  0.2117  0.7500  0.5493  1.0
  Se  Se5  2  0.4518  0.7500  0.1349  1.0
]