data_[Tl2Ag2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1206]
_cell_length_b [6.2950]
_cell_length_c [6.4428]
_cell_angle_alpha [71.0268]
_cell_angle_beta [72.8488]
_cell_angle_gamma [64.4612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlAgSe2]
_chemical_formula_sum '[Tl2 Ag2 Se4]'
_cell_volume [208.3027]
_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  1  0.4005  0.3382  0.4157  1
  Tl  Tl1  1  0.6892  0.2353  0.8592  1
  Ag  Ag2  1  0.9352  0.6518  0.7393  1
  Ag  Ag3  1  0.9902  0.9391  0.2647  1
  Se  Se4  1  0.0685  0.3402  0.1389  1
  Se  Se5  1  0.2292  0.8993  0.6530  1
  Se  Se6  1  0.4361  0.7988  0.9630  1
  Se  Se7  1  0.7714  0.6401  0.3610  1
]