data_[Mg1Tl2Se1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0003]
_cell_length_b [6.9898]
_cell_length_c [7.6516]
_cell_angle_alpha [63.9683]
_cell_angle_beta [78.9883]
_cell_angle_gamma [89.0849]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTl2SeCl6]
_chemical_formula_sum '[Mg1 Tl2 Se1 Cl6]'
_cell_volume [282.2096]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.2292  0.7307  0.5673  1.0
  Se  Se2  1  0.5000  0.5000  0.0000  1.0
  Cl  Cl3  2  0.2137  0.6602  0.1615  1.0
  Cl  Cl4  2  0.2364  0.1776  0.1482  1.0
  Cl  Cl5  2  0.2405  0.1429  0.6687  1.0
]