data_[Zr4Tl2Re2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1443]
_cell_length_b [3.2424]
_cell_length_c [6.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2TlRe]
_chemical_formula_sum '[Zr4 Tl2 Re2]'
_cell_volume [180.8707]
_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
[
  Zr  Zr0  4  0.2440  0.0000  0.2033  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Re  Re2  2  0.0000  0.5000  0.0000  1
]