data_[Tl1Cr2Re1]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8996]
_cell_length_b [3.7249]
_cell_length_c [5.8459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TlCr2Re]
_chemical_formula_sum '[Tl1 Cr2 Re1]'
_cell_volume [63.1414]
_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  0.5000  0.7602  1
  Cr  Cr1  1  0.0000  0.0000  0.0543  1
  Cr  Cr2  1  0.5000  0.5000  0.2482  1
  Re  Re3  1  0.0000  0.0000  0.4373  1
]