data_[Zr4Np2Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Np  1.3600  1.7500  1.0000
  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 [6.8629]
_cell_length_b [11.9035]
_cell_length_c [8.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Np(TlSe2)3]
_chemical_formula_sum '[Zr4 Np2 Tl6 Se12]'
_cell_volume [657.3955]
_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  0.3321  0.0000  1
  Np  Np1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.1606  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2417  0.1736  0.2022  1
  Se  Se5  4  0.2184  0.5000  0.1980  1
]