data_[Tl2Re1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2869]
_cell_length_b [5.5590]
_cell_length_c [18.9796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl2ReAs2]
_chemical_formula_sum '[Tl2 Re1 As2]'
_cell_volume [346.7905]
_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  0.6286  1
  Tl  Tl1  1  0.5000  0.5000  0.5467  1
  Re  Re2  1  0.5000  0.0000  0.4858  1
  As  As3  2  0.0000  0.2516  0.4189  1
]