data_ZrGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   142.16
_cell_angle_beta   126.88
_cell_angle_gamma   67.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2B
_chemical_formula_sum   'Zr1 Ge2 B1'
_cell_volume   64.23
_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
  Zr  Zr3  1  0.0  0.28  0.42  1.0
  Ge  Ge1  1  0.0  0.28  0.65  1.0
  Ge  Ge2  1  0.0  0.0  0.19  1.0
  B  B0  1  0.0  0.0  0.5  1.0

data_ZrGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.56
_cell_length_c   5.1
_cell_angle_alpha   116.56
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2B
_chemical_formula_sum   'Zr1 Ge2 B1'
_cell_volume   64.23
_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
  Zr  Zr0  1  0.58  0.86  0.86  1.0
  Ge  Ge1  1  0.35  0.63  0.63  1.0
  Ge  Ge2  1  0.81  0.81  0.81  1.0
  B  B3  1  0.5  0.5  0.5  1.0

Zr Ge Ge B