data_TcBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   24.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBPd2
_chemical_formula_sum   'Tc1 B1 Pd2'
_cell_volume   52.55
_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  Tc3  1  0.43  0.0  0.27  1.0
  B  B0  1  0.0  0.0  0.64  1.0
  Pd  Pd1  1  0.43  0.0  0.25  1.0
  Pd  Pd2  1  0.0  0.0  0.81  1.0

data_TcBPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.86
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBPd2
_chemical_formula_sum   'Tc1 B1 Pd2'
_cell_volume   52.55
_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  0.73  0.43  0.73  1.0
  B  B1  1  0.36  0.0  0.36  1.0
  Pd  Pd2  1  0.19  0.0  0.19  1.0
  Pd  Pd3  1  0.75  0.43  0.75  1.0

Tc B Pd Pd
Tc B Pd Pd 0 2 o o o 1 3 o o o 