data_AlCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2Pd
_chemical_formula_sum   'Al1 Co2 Pd1'
_cell_volume   50.33
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.4  0.4  0.48  1.0
  Co  Co2  1  0.4  0.4  0.98  1.0
  Pd  Pd3  1  0.0  0.0  0.23  1.0

data_AlCo2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCo2Pd
_chemical_formula_sum   'Al2 Co4 Pd2'
_cell_volume   100.66
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.4  0.0  0.48  1.0
  Co  Co2  2  0.4  0.0  0.98  1.0
  Pd  Pd3  2  0.0  0.0  0.23  1.0

Al Co Co Pd
Al Co Co Pd 0 2 o o - 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 