data_Ba2TcGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   7.86
_cell_angle_alpha   97.71
_cell_angle_beta   97.71
_cell_angle_gamma   40.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcGe
_chemical_formula_sum   'Ba2 Tc1 Ge1'
_cell_volume   133.19
_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  0.93  0.0  0.98  1.0
  Ba  Ba1  1  0.59  0.0  0.8  1.0
  Tc  Tc3  1  0.26  0.0  0.89  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0

data_Ba2TcGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.14
_cell_length_c   7.86
_cell_angle_alpha   97.71
_cell_angle_beta   90.0
_cell_angle_gamma   110.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcGe
_chemical_formula_sum   'Ba2 Tc1 Ge1'
_cell_volume   133.19
_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  0.0  0.07  0.02  1.0
  Ba  Ba1  1  0.0  0.41  0.2  1.0
  Tc  Tc2  1  0.0  0.74  0.11  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Ba Ba Tc Ge
Ba Ba Tc Ge 0 3 + o + 0 1 o o o 0 2 + o o 1 2 o o o 2 3 o o + 