data_[Na2Tl2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9898]
_cell_length_b [7.4088]
_cell_length_c [7.4795]
_cell_angle_alpha [97.0834]
_cell_angle_beta [109.3833]
_cell_angle_gamma [103.7474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTlSe2]
_chemical_formula_sum '[Na2 Tl2 Se4]'
_cell_volume [247.1195]
_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
[
  Na  Na0  1  0.2441  0.6252  0.9215  1.0
  Na  Na1  1  0.8302  0.0155  0.8394  1.0
  Tl  Tl2  1  0.1990  0.1512  0.4289  1.0
  Tl  Tl3  1  0.9125  0.5578  0.3433  1.0
  Se  Se4  1  0.4642  0.0683  0.1000  1.0
  Se  Se5  1  0.5291  0.8538  0.3305  1.0
  Se  Se6  1  0.5978  0.5985  0.6729  1.0
  Se  Se7  1  0.6604  0.3732  0.8893  1.0
]