data_BaTcAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   134.61
_cell_angle_beta   134.61
_cell_angle_gamma   66.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcAu2
_chemical_formula_sum   'Ba1 Tc1 Au2'
_cell_volume   94.12
_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  Ba2  1  0.0  0.21  0.4  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.21  0.0  0.4  1.0
  Au  Au1  1  0.0  0.0  0.81  1.0

data_BaTcAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.73
_cell_angle_alpha   112.7
_cell_angle_beta   112.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcAu2
_chemical_formula_sum   'Ba1 Tc1 Au2'
_cell_volume   94.12
_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  0.19  0.4  0.19  1.0
  Tc  Tc1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.4  0.19  0.19  1.0
  Au  Au3  1  0.81  0.81  0.81  1.0

Ba Tc Au Au
Ba Tc Au Au 0 2 o o o 1 3 o o - 