data_NaIn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   147.91
_cell_angle_beta   127.12
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIn2Cu
_chemical_formula_sum   'Na1 In2 Cu1'
_cell_volume   92.76
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.67  0.0  0.01  1.0
  In  In2  1  0.0  0.69  0.14  1.0
  Cu  Cu0  1  0.0  0.0  0.15  1.0

data_NaIn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.39
_cell_length_c   6.05
_cell_angle_alpha   116.44
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIn2Cu
_chemical_formula_sum   'Na1 In2 Cu1'
_cell_volume   92.76
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.01  0.34  1.0
  In  In2  1  0.31  0.45  0.45  1.0
  Cu  Cu3  1  0.0  0.15  0.15  1.0

Na In In Cu
Na In In Cu 0 3 o o o 1 3 + o o 2 3 o + o 