data_Ca2TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96
_cell_length_b   9.96
_cell_length_c   9.96
_cell_angle_alpha   19.92
_cell_angle_beta   19.92
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiPd
_chemical_formula_sum   'Ca2 Ti1 Pd1'
_cell_volume   100.2
_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  0.0  0.0  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.63  1.0

data_Ca2TiPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   3.44
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiPd
_chemical_formula_sum   'Ca4 Ti2 Pd2'
_cell_volume   200.4
_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  2  0.0  0.0  0.99  1.0
  Ca  Ca1  2  0.0  0.0  0.74  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  -0.0  0.0  0.37  1.0

Ca Ca Ti Pd