data_[Ca4Zr4Tl4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9242]
_cell_length_b [14.8382]
_cell_length_c [11.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaZrTlSe3]
_chemical_formula_sum '[Ca4 Zr4 Tl4 Se12]'
_cell_volume [654.7560]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.3985  0.7500  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  4  0.0000  0.2979  0.2500  1
  Se  Se3  8  0.0000  0.3708  0.5077  1
  Se  Se4  4  0.0000  0.0343  0.7500  1
]