data_GeTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTePt2
_chemical_formula_sum   'Ge1 Te1 Pt2'
_cell_volume   80.57
_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
  Ge  Ge0  1  0.0  0.0  0.32  1.0
  Te  Te3  1  0.26  0.0  0.27  1.0
  Pt  Pt1  1  0.26  0.0  0.03  1.0
  Pt  Pt2  1  0.0  0.0  0.84  1.0

data_GeTePt2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GeTePt2
_chemical_formula_sum   'Ge1 Te1 Pt2'
_cell_volume   80.62
_cell_formula_units_Z   1
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
  Ge  Ge0  1  0.0  0.0  0.32  1.0
  Te  Te1  1  0.26  0.0  0.27  1.0
  Pt  Pt2  1  0.0  0.0  0.84  1.0
  Pt  Pt3  1  0.26  0.0  0.03  1.0

Ge Te Pt Pt
Ge Te Pt Pt 0 1 o o o 1 2 o o o 2 3 o o - 