data_ZnGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.64
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGe2B
_chemical_formula_sum   'Zn1 Ge2 B1'
_cell_volume   62.06
_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
  Zn  Zn3  1  0.69  0.0  0.52  1.0
  Ge  Ge1  1  0.0  0.82  0.52  1.0
  Ge  Ge2  1  0.69  0.82  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZnGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.64
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGe2B
_chemical_formula_sum   'Zn1 Ge2 B1'
_cell_volume   62.06
_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
  Zn  Zn0  1  0.69  0.0  0.52  1.0
  Ge  Ge1  1  -0.0  0.82  0.52  1.0
  Ge  Ge2  1  0.69  0.82  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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