data_[Tl6In2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.1502]
_cell_length_b [17.7275]
_cell_length_c [18.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3InSe2]
_chemical_formula_sum '[Tl6 In2 Se4]'
_cell_volume [1355.0260]
_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
[
  Tl  Tl0  4  0.4285  0.3327  0.4346  1
  Tl  Tl1  2  0.4516  0.5000  0.6201  1
  In  In2  2  0.0841  0.5000  0.4373  1
  Se  Se3  4  0.4166  0.1102  0.5367  1
]