data_Pt22Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.22
_cell_length_b   10.22
_cell_length_c   10.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt22Rh
_chemical_formula_sum   'Pt44 Rh2'
_cell_volume   755.33
_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
  Pt  Pt0  1  0.03  0.92  0.53  1.0
  Pt  Pt1  1  0.03  0.53  0.92  1.0
  Pt  Pt2  1  0.43  0.53  0.53  1.0
  Pt  Pt3  1  0.43  0.92  0.92  1.0
  Pt  Pt4  1  0.53  0.43  0.53  1.0
  Pt  Pt5  1  0.92  0.43  0.92  1.0
  Pt  Pt6  1  0.53  0.03  0.92  1.0
  Pt  Pt7  1  0.92  0.03  0.53  1.0
  Pt  Pt8  1  0.53  0.92  0.03  1.0
  Pt  Pt9  1  0.92  0.53  0.03  1.0
  Pt  Pt10  1  0.92  0.92  0.43  1.0
  Pt  Pt11  1  0.53  0.53  0.43  1.0
  Pt  Pt12  1  0.82  0.31  0.15  1.0
  Pt  Pt13  1  0.82  0.15  0.31  1.0
  Pt  Pt14  1  0.64  0.31  0.31  1.0
  Pt  Pt15  1  0.64  0.15  0.15  1.0
  Pt  Pt16  1  0.31  0.31  0.64  1.0
  Pt  Pt17  1  0.15  0.15  0.64  1.0
  Pt  Pt18  1  0.31  0.15  0.82  1.0
  Pt  Pt19  1  0.15  0.31  0.82  1.0
  Pt  Pt20  1  0.31  0.82  0.15  1.0
  Pt  Pt21  1  0.15  0.82  0.31  1.0
  Pt  Pt22  1  0.15  0.64  0.15  1.0
  Pt  Pt23  1  0.31  0.64  0.31  1.0
  Pt  Pt24  1  0.84  0.81  0.84  1.0
  Pt  Pt25  1  0.84  0.87  0.84  1.0
  Pt  Pt26  1  0.84  0.84  0.87  1.0
  Pt  Pt27  1  0.84  0.84  0.81  1.0
  Pt  Pt28  1  0.87  0.84  0.84  1.0
  Pt  Pt29  1  0.81  0.84  0.84  1.0
  Pt  Pt30  1  0.23  0.23  0.26  1.0
  Pt  Pt31  1  0.23  0.23  0.2  1.0
  Pt  Pt32  1  0.23  0.2  0.23  1.0
  Pt  Pt33  1  0.23  0.26  0.23  1.0
  Pt  Pt34  1  0.2  0.23  0.23  1.0
  Pt  Pt35  1  0.26  0.23  0.23  1.0
  Pt  Pt36  1  0.42  0.81  0.42  1.0
  Pt  Pt37  1  0.42  0.42  0.81  1.0
  Pt  Pt38  1  0.81  0.42  0.42  1.0
  Pt  Pt39  1  0.81  0.81  0.81  1.0
  Pt  Pt40  1  0.42  0.04  0.42  1.0
  Pt  Pt41  1  0.42  0.42  0.04  1.0
  Pt  Pt42  1  0.04  0.42  0.42  1.0
  Pt  Pt43  1  0.04  0.04  0.04  1.0
  Rh  Rh44  1  0.61  0.61  0.61  1.0
  Rh  Rh45  1  0.0  0.0  0.0  1.0

data_Pt22Rh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.22
_cell_length_b   10.22
_cell_length_c   25.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pt22Rh
_chemical_formula_sum   'Pt132 Rh6'
_cell_volume   2266.0
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Pt  Pt0  18  0.12  0.39  0.58  1.0
  Pt  Pt1  18  0.13  0.37  0.84  1.0
  Pt  Pt2  9  0.01  0.5  0.35  1.0
  Pt  Pt3  9  0.01  0.02  0.76  1.0
  Pt  Pt4  9  0.01  0.02  0.15  1.0
  Pt  Pt5  9  0.02  0.01  0.78  1.0
  Pt  Pt6  9  0.02  0.01  0.17  1.0
  Pt  Pt7  9  0.07  0.04  0.5  1.0
  Pt  Pt8  9  0.08  0.54  0.12  1.0
  Pt  Pt9  9  0.11  0.56  0.25  1.0
  Pt  Pt10  9  0.17  0.34  0.91  1.0
  Pt  Pt11  9  0.2  0.41  0.37  1.0
  Rh  Rh12  3  0.0  0.0  -0.0  1.0
  Pt  Pt13  3  0.0  0.0  0.19  1.0
  Rh  Rh14  3  0.0  0.0  0.39  1.0
  Pt  Pt15  3  0.0  0.0  0.96  1.0

Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Rh Rh