data_ZnIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIn3
_chemical_formula_sum   'Zn2 In6'
_cell_volume   193.23
_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
  Zn  Zn6  1  0.0  0.76  0.32  1.0
  Zn  Zn7  1  0.26  0.88  0.95  1.0
  In  In0  1  0.0  0.92  0.95  1.0
  In  In1  1  0.59  0.68  0.95  1.0
  In  In2  1  0.41  0.68  0.95  1.0
  In  In3  1  0.26  0.72  0.32  1.0
  In  In4  1  0.66  0.96  0.32  1.0
  In  In5  1  0.85  0.96  0.32  1.0

data_ZnIn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.26
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZnIn3
_chemical_formula_sum   'Zn2 In6'
_cell_volume   193.23
_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
  Zn  Zn0  2  0.18  0.87  0.44  1.0
  In  In1  2  0.18  0.13  0.4  1.0
  In  In2  2  0.18  0.54  0.64  1.0
  In  In3  2  0.18  0.72  0.64  1.0

Zn Zn In In In In In In