data_Ca2GaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   41.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaPd
_chemical_formula_sum   'Ca2 Ga1 Pd1'
_cell_volume   102.01
_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  0.84  1.0
  Ca  Ca1  1  0.22  0.0  0.65  1.0
  Ga  Ga2  1  0.0  0.0  0.04  1.0
  Pd  Pd3  1  0.22  0.0  0.38  1.0

data_Ca2GaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.43
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaPd
_chemical_formula_sum   'Ca2 Ga1 Pd1'
_cell_volume   102.01
_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  0.16  0.0  0.16  1.0
  Ca  Ca1  1  0.35  0.22  0.35  1.0
  Ga  Ga2  1  0.96  0.0  0.96  1.0
  Pd  Pd3  1  0.62  0.22  0.62  1.0

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