data_Ca3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   116.44
_cell_angle_beta   116.44
_cell_angle_gamma   116.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd
_chemical_formula_sum   'Ca3 Pd1'
_cell_volume   120.2
_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  0.68  0.45  0.21  1.0
  Ca  Ca1  1  0.0  0.1  0.21  1.0
  Ca  Ca2  1  0.32  0.45  0.21  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ca3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   116.44
_cell_angle_beta   101.02
_cell_angle_gamma   101.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd
_chemical_formula_sum   'Ca3 Pd1'
_cell_volume   120.2
_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  0.21  0.52  0.75  1.0
  Ca  Ca1  1  0.21  0.89  0.75  1.0
  Ca  Ca2  1  0.21  0.21  0.11  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ca Ca Ca Pd