data_[Tl4Ag4Se4]
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 [P2_1/c]
_cell_length_a [5.6438]
_cell_length_b [8.9801]
_cell_length_c [7.9284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAgSe]
_chemical_formula_sum '[Tl4 Ag4 Se4]'
_cell_volume [360.2233]
_cell_formula_units_Z [4]
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  0.1273  0.0886  0.7804  1
  Ag  Ag1  4  0.4592  0.6561  0.9286  1
  Se  Se2  4  0.4305  0.1101  0.2180  1
]