data_[Zr4Mn2Tl4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7173]
_cell_length_b [11.6666]
_cell_length_c [8.2041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Mn(TlSe3)2]
_chemical_formula_sum '[Zr4 Mn2 Tl4 Se12]'
_cell_volume [617.9557]
_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  0.0000  0.3324  0.5000  1.0
  Mn  Mn1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1675  0.0000  1.0
  Se  Se3  8  0.2338  0.1664  0.6963  1.0
  Se  Se4  4  0.2331  0.5000  0.6938  1.0
]