data_Ar
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71
_cell_length_b   10.71
_cell_length_c   10.71
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ar
_chemical_formula_sum   Ar29
_cell_volume   944.94
_cell_formula_units_Z   29
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
  Ar  Ar0  1  0.04  0.96  0.96  1.0
  Ar  Ar1  1  0.0  0.0  0.0  1.0
  Ar  Ar2  1  0.85  0.15  0.49  1.0
  Ar  Ar3  1  0.15  0.85  0.49  1.0
  Ar  Ar4  1  0.29  0.71  0.76  1.0
  Ar  Ar5  1  0.96  0.04  0.96  1.0
  Ar  Ar6  1  0.71  0.29  0.76  1.0
  Ar  Ar7  1  0.15  0.15  0.87  1.0
  Ar  Ar8  1  0.85  0.49  0.15  1.0
  Ar  Ar9  1  0.49  0.85  0.15  1.0
  Ar  Ar10  1  0.71  0.71  0.6  1.0
  Ar  Ar11  1  0.42  0.47  0.47  1.0
  Ar  Ar12  1  0.47  0.42  0.47  1.0
  Ar  Ar13  1  0.22  0.22  0.22  1.0
  Ar  Ar14  1  0.15  0.49  0.85  1.0
  Ar  Ar15  1  0.49  0.15  0.85  1.0
  Ar  Ar16  1  0.29  0.76  0.71  1.0
  Ar  Ar17  1  0.76  0.29  0.71  1.0
  Ar  Ar18  1  0.71  0.6  0.71  1.0
  Ar  Ar19  1  0.6  0.71  0.71  1.0
  Ar  Ar20  1  0.69  0.03  0.03  1.0
  Ar  Ar21  1  0.03  0.69  0.03  1.0
  Ar  Ar22  1  0.96  0.96  0.04  1.0
  Ar  Ar23  1  0.71  0.76  0.29  1.0
  Ar  Ar24  1  0.76  0.71  0.29  1.0
  Ar  Ar25  1  0.47  0.47  0.42  1.0
  Ar  Ar26  1  0.15  0.87  0.15  1.0
  Ar  Ar27  1  0.87  0.15  0.15  1.0
  Ar  Ar28  1  0.03  0.03  0.69  1.0

data_Ar
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.48
_cell_length_b   17.48
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ar
_chemical_formula_sum   Ar87
_cell_volume   2834.81
_cell_formula_units_Z   87
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Ar  Ar0  9  0.05  0.02  0.99  1.0
  Ar  Ar1  3  0.0  0.0  0.0  1.0
  Ar  Ar2  18  0.02  0.34  0.83  1.0
  Ar  Ar3  18  0.03  0.49  0.25  1.0
  Ar  Ar4  9  0.09  0.19  0.06  1.0
  Ar  Ar5  9  0.04  0.08  0.67  1.0
  Ar  Ar6  9  0.02  0.03  0.45  1.0
  Ar  Ar7  3  0.0  0.0  0.22  1.0
  Ar  Ar8  9  0.11  0.55  0.58  1.0

Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar Ar