data_[Ca4Tl5Pd2]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.9082]
_cell_length_b [3.7884]
_cell_length_c [10.0904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Tl5Pd2]
_chemical_formula_sum '[Ca4 Tl5 Pd2]'
_cell_volume [301.2323]
_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  2  0.1808  0.5000  0.8520  1.0
  Ca  Ca1  2  0.2183  0.5000  0.4336  1.0
  Tl  Tl2  2  0.1653  0.0000  0.1503  1.0
  Tl  Tl3  2  0.4482  0.0000  0.6678  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Pd  Pd5  2  0.0779  0.0000  0.6348  1.0
]