data_Ca2InPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   146.69
_cell_angle_beta   131.17
_cell_angle_gamma   60.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InPd
_chemical_formula_sum   'Ca2 In1 Pd1'
_cell_volume   104.33
_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  0.62  0.08  1.0
  Ca  Ca1  1  0.0  0.0  0.85  1.0
  In  In2  1  0.0  0.62  0.47  1.0
  Pd  Pd3  1  0.0  0.0  0.04  1.0

data_Ca2InPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.24
_cell_length_c   6.34
_cell_angle_alpha   114.42
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InPd
_chemical_formula_sum   'Ca2 In1 Pd1'
_cell_volume   104.33
_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  0.85  0.85  1.0
  Ca  Ca1  1  0.38  0.46  0.46  1.0
  In  In2  1  0.38  0.85  0.85  1.0
  Pd  Pd3  1  0.0  0.04  0.04  1.0

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