data_[Tl6Mo2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.2756]
_cell_length_b [3.4129]
_cell_length_c [20.6476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3MoAs3]
_chemical_formula_sum '[Tl6 Mo2 As6]'
_cell_volume [1217.3917]
_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  2  0.0519  0.0000  0.5668  1
  Tl  Tl1  2  0.3551  0.0000  0.6299  1
  Tl  Tl2  2  0.3964  0.5000  0.3564  1
  Mo  Mo3  2  0.3508  0.5000  0.5092  1
  As  As4  2  0.2052  0.5000  0.5187  1
  As  As5  2  0.2645  0.0000  0.4422  1
  As  As6  2  0.4516  0.0000  0.4767  1
]