data_Ba2ZrTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   140.08
_cell_angle_beta   140.08
_cell_angle_gamma   57.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrTc
_chemical_formula_sum   'Ba2 Zr1 Tc1'
_cell_volume   112.41
_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  0.22  0.0  0.85  1.0
  Ba  Ba1  1  0.0  0.22  0.85  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.0  0.7  1.0

data_Ba2ZrTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   118.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ZrTc
_chemical_formula_sum   'Ba4 Zr2 Tc2'
_cell_volume   224.82
_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+1/2, y+1/2, z'
  4  '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
  Ba  Ba0  4  0.11  0.11  0.37  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Tc  Tc2  2  0.0  0.0  0.3  1.0

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