data_Si2TePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.58
_cell_angle_alpha   106.55
_cell_angle_beta   106.55
_cell_angle_gamma   58.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TePt
_chemical_formula_sum   'Si2 Te1 Pt1'
_cell_volume   77.21
_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
  Si  Si1  1  0.43  0.0  0.89  1.0
  Si  Si2  1  0.05  0.0  0.33  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pt  Pt0  1  0.24  0.0  0.11  1.0

data_Si2TePt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.81
_cell_length_c   6.58
_cell_angle_alpha   106.55
_cell_angle_beta   90.0
_cell_angle_gamma   119.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TePt
_chemical_formula_sum   'Si2 Te1 Pt1'
_cell_volume   77.21
_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
  Si  Si0  1  0.0  0.57  0.11  1.0
  Si  Si1  1  0.0  0.95  0.67  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.76  0.89  1.0

Si Si Te Pt
Si Si Te Pt 0 3 o o + 0 2 o o + 0 2 + o + 1 2 o o o 1 3 o o o 2 3 o o o 