data_[Ca1Pr1Tl2Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.7298]
_cell_length_b [4.7298]
_cell_length_c [9.0235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CaPr(TlPd2)2]
_chemical_formula_sum '[Ca1 Pr1 Tl2 Pd4]'
_cell_volume [174.8189]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pr  Pr1  1  0.3333  0.6667  0.5000  1
  Tl  Tl2  2  0.6667  0.3333  0.2442  1
  Pd  Pd3  2  0.0000  0.0000  0.3363  1
  Pd  Pd4  2  0.3333  0.6667  0.1635  1
]