data_BaTe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Pd
_chemical_formula_sum   'Ba1 Te2 Pd1'
_cell_volume   117.68
_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  0.73  0.0  0.0  1.0
  Te  Te2  1  0.87  0.9  0.07  1.0
  Te  Te3  1  0.87  0.1  0.07  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_BaTe2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.14
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaTe2Pd
_chemical_formula_sum   'Ba1 Te2 Pd1'
_cell_volume   117.7
_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
  Ba  Ba0  1  -0.0  0.0  0.73  1.0
  Te  Te1  2  0.07  0.1  0.87  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

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