data_[Ca4Si4Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9128]
_cell_length_b [5.7687]
_cell_length_c [7.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSiPd]
_chemical_formula_sum '[Ca4 Si4 Pd4]'
_cell_volume [238.8624]
_cell_formula_units_Z [4]
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  0.2027  0.6267  0.3840  1.0
  Si  Si1  4  0.2155  0.1171  0.5446  1.0
  Pd  Pd2  4  0.3868  0.1118  0.3102  1.0
]