data_[Ce3Sn4Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.6663]
_cell_length_b [4.3994]
_cell_length_c [11.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ce3Sn4Pd]
_chemical_formula_sum '[Ce3 Sn4 Pd1]'
_cell_volume [234.4499]
_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
[
  Ce  Ce0  1  0.0091  0.0000  0.3621  1
  Ce  Ce1  1  0.0122  0.5000  0.6399  1
  Ce  Ce2  1  0.5102  0.5000  0.1221  1
  Sn  Sn3  1  0.0159  0.0000  0.0752  1
  Sn  Sn4  1  0.5092  0.0000  0.6062  1
  Sn  Sn5  1  0.5094  0.5000  0.4151  1
  Sn  Sn6  1  0.9842  0.5000  0.9048  1
  Pd  Pd7  1  0.4498  0.0000  0.8747  1
]