data_[Tl1Ag3As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8679]
_cell_length_b [9.9813]
_cell_length_c [22.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TlAg3As4]
_chemical_formula_sum '[Tl1 Ag3 As4]'
_cell_volume [638.1467]
_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
[
  Tl  Tl0  1  0.5000  0.0000  0.4244  1
  Ag  Ag1  2  0.0000  0.1577  0.5574  1
  Ag  Ag2  1  0.0000  0.0000  0.3040  1
  As  As3  2  0.5000  0.3151  0.4836  1
  As  As4  1  0.5000  0.0000  0.6311  1
  As  As5  1  0.5000  0.5000  0.5583  1
]