data_Ti2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   131.8
_cell_angle_beta   131.8
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TePd
_chemical_formula_sum   'Ti2 Te1 Pd1'
_cell_volume   69.39
_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
  Ti  Ti2  1  0.05  0.0  0.05  1.0
  Ti  Ti3  1  0.0  0.05  0.05  1.0
  Te  Te1  1  0.0  0.0  0.11  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ti2TePd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TePd
_chemical_formula_sum   'Ti4 Te2 Pd2'
_cell_volume   138.78
_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
  Ti  Ti0  4  0.47  0.47  0.0  1.0
  Te  Te1  2  0.39  0.5  0.89  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Ti Ti Te Pd
Ti Ti Te Pd 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 