data_CaZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   137.82
_cell_angle_beta   137.82
_cell_angle_gamma   61.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrPd2
_chemical_formula_sum   'Ca1 Zr1 Pd2'
_cell_volume   79.69
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.03  0.42  1.0
  Pd  Pd1  1  0.03  0.0  0.42  1.0
  Pd  Pd2  1  0.0  0.0  0.85  1.0

data_CaZrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.63
_cell_angle_alpha   111.09
_cell_angle_beta   111.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrPd2
_chemical_formula_sum   'Ca1 Zr1 Pd2'
_cell_volume   79.69
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.6  0.03  0.6  1.0
  Pd  Pd2  1  0.15  0.0  0.15  1.0
  Pd  Pd3  1  0.58  0.0  0.6  1.0

Ca Zr Pd Pd