data_ZrGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.75
_cell_angle_alpha   110.69
_cell_angle_beta   110.69
_cell_angle_gamma   36.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeB2
_chemical_formula_sum   'Zr1 Ge1 B2'
_cell_volume   51.32
_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  0.52  0.0  0.76  1.0
  Ge  Ge2  1  0.93  0.0  0.76  1.0
  B  B0  1  0.65  0.0  0.16  1.0
  B  B1  1  0.08  0.0  0.03  1.0

data_ZrGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.75
_cell_length_c   4.98
_cell_angle_alpha   110.69
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeB2
_chemical_formula_sum   'Zr1 Ge1 B2'
_cell_volume   51.32
_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  0.0  0.76  0.52  1.0
  Ge  Ge1  1  0.0  0.76  0.93  1.0
  B  B2  1  0.0  0.03  0.08  1.0
  B  B3  1  0.0  0.16  0.65  1.0

Zr Ge B B