data_CaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   150.36
_cell_angle_beta   150.36
_cell_angle_gamma   42.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2
_chemical_formula_sum   'Ca2 Cu4'
_cell_volume   119.66
_cell_formula_units_Z   2
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  0.02  0.68  1.0
  Cu  Cu2  1  0.0  0.0  0.55  1.0
  Cu  Cu3  1  0.02  0.0  0.48  1.0
  Cu  Cu4  1  0.0  0.0  0.15  1.0
  Cu  Cu5  1  0.02  0.0  0.87  1.0

data_CaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   111.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCu2
_chemical_formula_sum   'Ca4 Cu8'
_cell_volume   239.32
_cell_formula_units_Z   4
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  0.17  0.5  0.66  1.0
  Cu  Cu2  2  0.05  0.5  0.55  1.0
  Cu  Cu3  2  0.15  0.0  0.15  1.0
  Cu  Cu4  2  0.37  0.5  0.86  1.0
  Cu  Cu5  2  0.47  0.0  0.46  1.0

Ca Ca Cu Cu Cu Cu