data_InCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   55.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu2
_chemical_formula_sum   'In2 Cu4'
_cell_volume   92.41
_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
  In  In4  1  0.4  0.27  0.13  1.0
  In  In5  1  0.4  0.73  0.39  1.0
  Cu  Cu0  1  0.02  0.06  0.13  1.0
  Cu  Cu1  1  0.78  0.94  0.39  1.0
  Cu  Cu2  1  0.78  0.06  0.13  1.0
  Cu  Cu3  1  0.02  0.94  0.39  1.0

data_InCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   4.65
_cell_length_c   4.98
_cell_angle_alpha   117.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   InCu2
_chemical_formula_sum   'In2 Cu4'
_cell_volume   92.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  In  In0  2  0.37  0.27  0.77  1.0
  Cu  Cu1  2  0.37  0.06  0.18  1.0
  Cu  Cu2  2  0.37  0.06  0.93  1.0

In In Cu Cu Cu Cu
In In Cu Cu Cu Cu 0 4 o o o 1 5 o o o 2 5 o - o 2 4 - o o 3 4 o + o 3 5 + o o 