data_CaAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   37.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlCu2
_chemical_formula_sum   'Ca1 Al1 Cu2'
_cell_volume   75.28
_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  Ca1  1  0.08  0.0  0.13  1.0
  Al  Al0  1  0.0  0.0  0.18  1.0
  Cu  Cu2  1  0.0  0.0  0.06  1.0
  Cu  Cu3  1  0.08  0.0  0.38  1.0

data_CaAlCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.16
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlCu2
_chemical_formula_sum   'Ca1 Al1 Cu2'
_cell_volume   75.28
_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  0.87  0.08  0.87  1.0
  Al  Al1  1  0.82  0.0  0.82  1.0
  Cu  Cu2  1  0.62  0.08  0.62  1.0
  Cu  Cu3  1  0.94  0.0  0.94  1.0

Ca Al Cu Cu
Ca Al Cu Cu 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 