data_SbTePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTePt
_chemical_formula_sum   'Sb4 Te4 Pt4'
_cell_volume   294.09
_cell_formula_units_Z   4
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
  Sb  Sb0  1  0.86  0.79  0.47  1.0
  Sb  Sb1  1  0.79  0.47  0.86  1.0
  Sb  Sb2  1  0.47  0.86  0.79  1.0
  Sb  Sb3  1  0.18  0.18  0.18  1.0
  Te  Te4  1  0.8  0.85  0.17  1.0
  Te  Te5  1  0.85  0.17  0.8  1.0
  Te  Te6  1  0.17  0.8  0.85  1.0
  Te  Te7  1  0.48  0.48  0.48  1.0
  Pt  Pt8  1  0.36  0.29  0.62  1.0
  Pt  Pt9  1  0.29  0.62  0.36  1.0
  Pt  Pt10  1  0.62  0.36  0.29  1.0
  Pt  Pt11  1  0.03  0.03  0.03  1.0

data_SbTePt
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   11.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   SbTePt
_chemical_formula_sum   'Sb12 Te12 Pt12'
_cell_volume   882.27
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Sb  Sb0  9  0.09  0.85  0.71  1.0
  Sb  Sb1  3  0.0  0.0  0.18  1.0
  Te  Te2  9  0.19  0.43  0.61  1.0
  Te  Te3  3  0.0  0.0  0.48  1.0
  Pt  Pt4  9  0.2  0.13  0.42  1.0
  Pt  Pt5  3  0.0  0.0  0.03  1.0

Sb Sb Sb Sb Te Te Te Te Pt Pt Pt Pt
Sb Sb Sb Sb Te Te Te Te Pt Pt Pt Pt 0 4 o o o 1 5 o o o 2 6 o o o 3 11 o o o 4 11 + + o 5 11 + o + 6 11 o + + 7 8 o o o 7 9 o o o 7 10 o o o 