data_CeAlCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlCu4
_chemical_formula_sum   'Ce1 Al1 Cu4'
_cell_volume   126.65
_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
  Ce  Ce0  1  0.86  0.65  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.3  0.0  1.0
  Cu  Cu3  1  0.42  0.12  0.23  1.0
  Cu  Cu4  1  0.58  0.12  0.23  1.0
  Cu  Cu5  1  0.0  0.66  0.23  1.0

data_CeAlCu4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlCu4
_chemical_formula_sum   'Ce1 Al1 Cu4'
_cell_volume   126.65
_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
  Ce  Ce0  1  -0.0  0.86  0.65  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  -0.0  0.0  0.3  1.0
  Cu  Cu3  1  0.23  0.0  0.66  1.0
  Cu  Cu4  1  0.23  0.42  0.12  1.0
  Cu  Cu5  1  0.23  0.58  0.12  1.0

Ce Al Cu Cu Cu Cu
Ce Al Cu Cu Cu Cu 0 5 + o o 0 1 + + o 1 2 o o o 3 4 o o o 