data_CaAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   39.89
_cell_angle_beta   39.89
_cell_angle_gamma   39.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlCu2
_chemical_formula_sum   'Ca1 Al1 Cu2'
_cell_volume   77.08
_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  0.0  0.0  0.17  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.62  1.0
  Cu  Cu3  1  0.0  0.0  0.72  1.0

data_CaAlCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.0
_cell_length_b   4.04
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   113.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAlCu2
_chemical_formula_sum   'Ca2 Al2 Cu4'
_cell_volume   154.15
_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  0.83  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.28  1.0
  Cu  Cu3  2  0.0  0.0  0.38  1.0

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