data_[Tl1Cr1S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [4.9463]
_cell_length_b [4.9463]
_cell_length_c [8.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [TlCr(SO4)2]
_chemical_formula_sum '[Tl1 Cr1 S2 O8]'
_cell_volume [184.5569]
_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  0.0000  0.0000  0.5000  1.0
  Cr  Cr1  1  0.0000  0.0000  0.0000  1.0
  S  S2  2  0.3333  0.6667  0.7953  1.0
  O  O3  6  0.0929  0.7403  0.8524  1.0
  O  O4  2  0.3333  0.6667  0.6275  1.0
]