data_[Zr2Tl10]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9400]
_cell_length_b [3.4232]
_cell_length_c [8.4116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrTl5]
_chemical_formula_sum '[Zr2 Tl10]'
_cell_volume [339.2080]
_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  2  0.2384  0.0000  0.0032  1
  Tl  Tl1  2  0.0031  0.0000  0.4215  1
  Tl  Tl2  2  0.0855  0.5000  0.7535  1
  Tl  Tl3  2  0.2267  0.5000  0.3074  1
  Tl  Tl4  2  0.3108  0.0000  0.6533  1
  Tl  Tl5  2  0.4688  0.5000  0.0278  1
]