data_[Ca4Tl2As2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.6222]
_cell_length_b [8.8827]
_cell_length_c [8.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2TlAsPd6]
_chemical_formula_sum '[Ca4 Tl2 As2 Pd12]'
_cell_volume [434.2327]
_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
[
  Ca  Ca0  4  0.0000  0.2523  0.2582  1.0
  Tl  Tl1  2  0.0000  0.5000  0.7120  1.0
  As  As2  2  0.0000  0.0000  0.7732  1.0
  Pd  Pd3  4  0.0000  0.2483  0.9049  1.0
  Pd  Pd4  4  0.2452  0.5000  0.4484  1.0
  Pd  Pd5  4  0.2454  0.5000  0.9905  1.0
]