data_Te2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   33.34
_cell_angle_beta   33.34
_cell_angle_gamma   33.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2AsPd
_chemical_formula_sum   'Te2 As1 Pd1'
_cell_volume   94.99
_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
  Te  Te2  1  0.0  0.0  0.12  1.0
  Te  Te3  1  0.0  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_Te2AsPd
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.02
_cell_length_b   4.06
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   109.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Te2AsPd
_chemical_formula_sum   'Te4 As2 Pd2'
_cell_volume   189.97
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Te  Te0  4  0.0  0.0  0.12  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

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