data_[Ca4Ag3Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1359]
_cell_length_b [4.5864]
_cell_length_c [11.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca4Ag3Pd]
_chemical_formula_sum '[Ca4 Ag3 Pd1]'
_cell_volume [211.3321]
_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  0.1373  1.0
  Ca  Ca1  1  0.0000  0.5000  0.8702  1.0
  Ca  Ca2  1  0.5000  0.0000  0.6430  1.0
  Ca  Ca3  1  0.5000  0.5000  0.3484  1.0
  Ag  Ag4  1  0.0000  0.0000  0.4238  1.0
  Ag  Ag5  1  0.0000  0.5000  0.5751  1.0
  Ag  Ag6  1  0.5000  0.0000  0.9260  1.0
  Pd  Pd7  1  0.5000  0.5000  0.0763  1.0
]