data_Ca2TaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   3.04
_cell_angle_alpha   91.48
_cell_angle_beta   91.48
_cell_angle_gamma   113.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaPd
_chemical_formula_sum   'Ca2 Ta1 Pd1'
_cell_volume   91.19
_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  0.49  0.6  0.52  1.0
  Ca  Ca1  1  0.49  0.4  0.52  1.0
  Ta  Ta3  1  0.13  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Ca2TaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   113.75
_cell_angle_beta   91.48
_cell_angle_gamma   91.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaPd
_chemical_formula_sum   'Ca2 Ta1 Pd1'
_cell_volume   91.19
_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  0.52  0.49  0.4  1.0
  Ca  Ca1  1  0.52  0.49  0.6  1.0
  Ta  Ta2  1  -0.0  0.13  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ca Ca Ta Pd