data_SbTe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   151.44
_cell_angle_beta   138.29
_cell_angle_gamma   51.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTe2Pd
_chemical_formula_sum   'Sb1 Te2 Pd1'
_cell_volume   104.46
_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
  Sb  Sb1  1  0.7  0.0  0.04  1.0
  Te  Te2  1  0.0  0.0  0.31  1.0
  Te  Te3  1  0.0  0.46  0.31  1.0
  Pd  Pd0  1  0.0  0.0  0.25  1.0

data_SbTe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.92
_cell_length_c   6.91
_cell_angle_alpha   110.86
_cell_angle_beta   104.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTe2Pd
_chemical_formula_sum   'Sb1 Te2 Pd1'
_cell_volume   104.46
_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
  Sb  Sb0  1  0.67  0.96  0.67  1.0
  Te  Te1  1  0.69  0.15  0.15  1.0
  Te  Te2  1  0.69  0.69  0.69  1.0
  Pd  Pd3  1  0.75  0.75  0.75  1.0

Sb Te Te Pd
Sb Te Te Pd 0 3 + o o 0 1 + o o 0 2 + o o 1 3 o o o 1 2 o o o 2 3 o + + 2 3 o o o 2 2 o + + 