data_Ca3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.36
_cell_length_b   12.36
_cell_length_c   12.36
_cell_angle_alpha   163.23
_cell_angle_beta   163.23
_cell_angle_gamma   23.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Pd4
_chemical_formula_sum   'Ca3 Pd4'
_cell_volume   157.25
_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  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.63  1.0
  Ca  Ca2  1  0.0  0.0  0.57  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Pd  Pd4  1  0.0  0.0  0.48  1.0
  Pd  Pd5  1  0.0  0.0  0.71  1.0
  Pd  Pd6  1  0.0  0.0  0.19  1.0

data_Ca3Pd4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   101.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Pd4
_chemical_formula_sum   'Ca6 Pd8'
_cell_volume   314.49
_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  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.37  1.0
  Ca  Ca2  2  0.0  0.0  0.43  1.0
  Pd  Pd3  2  0.0  0.0  0.29  1.0
  Pd  Pd4  2  0.0  0.0  0.52  1.0
  Pd  Pd5  2  0.0  0.0  0.81  1.0
  Pd  Pd6  2  0.0  0.0  1.0  1.0
