data_BaZn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2Ge
_chemical_formula_sum   'Ba1 Zn2 Ge1'
_cell_volume   97.74
_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  0.0  0.68  1.0
  Zn  Zn2  1  0.53  0.0  0.34  1.0
  Zn  Zn3  1  0.53  0.0  0.01  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_BaZn2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZn2Ge
_chemical_formula_sum   'Ba1 Zn2 Ge1'
_cell_volume   97.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.68  1.0
  Zn  Zn1  1  0.53  0.0  0.01  1.0
  Zn  Zn2  1  0.53  0.0  0.34  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

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