data_BaNbGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbGe2
_chemical_formula_sum   'Ba1 Nb1 Ge2'
_cell_volume   91.11
_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  0.76  0.76  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.76  0.0  0.5  1.0
  Ge  Ge2  1  0.0  0.76  0.5  1.0

data_BaNbGe2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   2.99
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BaNbGe2
_chemical_formula_sum   'Ba2 Nb2 Ge4'
_cell_volume   182.22
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.76  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  4  0.5  0.12  0.88  1.0

Ba Nb Ge Ge
Ba Nb Ge Ge 0 3 + o - 0 3 + o o 0 2 o + - 0 2 o + o 0 1 + + o 1 2 - o - 1 2 - o o 1 3 o - - 1 3 o - o 2 3 + - o 