data_[Tl4Ag4As4]
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 [C2/m]
_cell_length_a [10.7631]
_cell_length_b [4.6854]
_cell_length_c [7.7003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlAgAs]
_chemical_formula_sum '[Tl4 Ag4 As4]'
_cell_volume [291.8306]
_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  0.2316  0.0000  0.6513  1.0
  Ag  Ag1  4  0.0656  0.5000  0.7480  1.0
  As  As2  4  0.0866  0.0000  0.9518  1.0
]