data_Tc2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.03
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2AsPd
_chemical_formula_sum   'Tc2 As1 Pd1'
_cell_volume   60.49
_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
  Tc  Tc2  1  0.81  0.01  0.94  1.0
  Tc  Tc3  1  0.76  0.01  0.25  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.34  0.0  0.59  1.0

data_Tc2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.03
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   104.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2AsPd
_chemical_formula_sum   'Tc2 As1 Pd1'
_cell_volume   60.49
_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
  Tc  Tc0  1  0.76  0.01  0.25  1.0
  Tc  Tc1  1  0.81  0.01  0.94  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.34  0.0  0.59  1.0

Tc Tc As Pd
Tc Tc As Pd 0 2 + o + 0 1 o o + 0 3 o o o 1 2 + o o 1 3 + o o 1 3 o o o 2 3 - o - 