data_Ca2InPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InPd
_chemical_formula_sum   'Ca2 In1 Pd1'
_cell_volume   101.96
_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  0.82  0.82  0.72  1.0
  Ca  Ca1  1  0.82  0.82  0.95  1.0
  In  In2  1  0.0  0.0  0.83  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ca2InPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2InPd
_chemical_formula_sum   'Ca4 In2 Pd2'
_cell_volume   203.93
_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  0.32  0.5  0.72  1.0
  Ca  Ca1  2  0.32  0.5  0.95  1.0
  In  In2  2  0.0  0.0  0.83  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Ca Ca In Pd
Ca Ca In Pd 0 2 + + o 1 3 + + + 1 2 + + o 2 3 o o + 