data_[Ca2Tl3Pd1]
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 [Pmm2]
_cell_length_a [3.7129]
_cell_length_b [4.9653]
_cell_length_c [8.8021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2Tl3Pd]
_chemical_formula_sum '[Ca2 Tl3 Pd1]'
_cell_volume [162.2729]
_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  0.4788  1.0
  Ca  Ca1  1  0.0000  0.5000  0.0368  1.0
  Tl  Tl2  1  0.5000  0.0000  0.1804  1.0
  Tl  Tl3  1  0.5000  0.0000  0.8357  1.0
  Tl  Tl4  1  0.5000  0.5000  0.6435  1.0
  Pd  Pd5  1  0.5000  0.5000  0.3248  1.0
]