data_[Tl4Cr4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5218]
_cell_length_b [7.8191]
_cell_length_c [5.4168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCrO3]
_chemical_formula_sum '[Tl4 Cr4 O12]'
_cell_volume [233.8737]
_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  0.0460  0.2500  0.9856  1.0
  Cr  Cr1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.1991  0.5579  0.1965  1.0
  O  O3  4  0.0514  0.7500  0.6060  1.0
]