data_Ca2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   119.33
_cell_angle_beta   119.33
_cell_angle_gamma   91.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AsPd
_chemical_formula_sum   'Ca2 As1 Pd1'
_cell_volume   90.46
_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  Ca1  1  0.0  0.54  0.76  1.0
  Ca  Ca2  1  0.54  0.0  0.76  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.52  1.0

data_Ca2AsPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   7.17
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   134.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AsPd
_chemical_formula_sum   'Ca4 As2 Pd2'
_cell_volume   180.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.01  0.23  0.24  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.48  0.0  0.48  1.0

Ca Ca As Pd