data_HfIn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Cu
_chemical_formula_sum   'Hf1 In2 Cu1'
_cell_volume   82.85
_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
  Hf  Hf1  1  0.0  0.0  0.72  1.0
  In  In2  1  0.62  0.0  0.31  1.0
  In  In3  1  0.62  0.0  0.13  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_HfIn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.15
_cell_length_b   5.57
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfIn2Cu
_chemical_formula_sum   'Hf2 In4 Cu2'
_cell_volume   165.81
_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
  Hf  Hf0  2  0.0  0.0  0.72  1.0
  In  In1  2  0.12  0.5  0.13  1.0
  In  In2  2  0.12  0.5  0.31  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0

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