data_BaTePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTePb2
_chemical_formula_sum   'Ba1 Te1 Pb2'
_cell_volume   139.85
_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
  Ba  Ba0  1  0.46  0.46  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.46  0.0  0.88  1.0
  Pb  Pb2  1  0.0  0.46  0.88  1.0

data_BaTePb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTePb2
_chemical_formula_sum   'Ba2 Te2 Pb4'
_cell_volume   279.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.46  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.23  0.23  0.88  1.0

Ba Te Pb Pb
Ba Te Pb Pb 0 3 o o - 0 3 + o - 0 2 o o - 0 2 o + - 1 2 - o - 1 2 o o - 1 3 o - - 1 3 o o - 