data_Ba2ZnTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   132.67
_cell_angle_beta   132.67
_cell_angle_gamma   69.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnTc
_chemical_formula_sum   'Ba2 Zn1 Tc1'
_cell_volume   116.75
_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  0.42  0.0  0.49  1.0
  Ba  Ba1  1  0.0  0.0  0.97  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.42  0.49  1.0

data_Ba2ZnTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.04
_cell_angle_alpha   113.66
_cell_angle_beta   113.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnTc
_chemical_formula_sum   'Ba2 Zn1 Tc1'
_cell_volume   116.75
_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  0.49  0.06  0.06  1.0
  Ba  Ba1  1  0.97  0.97  0.97  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.06  0.49  0.06  1.0

Ba Ba Zn Tc
Ba Ba Zn Tc 0 2 o o o 0 2 + o + 0 1 o o - 0 1 + o o 1 2 o o + 1 3 o - o 1 3 o o + 2 3 o - - 2 3 o o o 