data_ZrGeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   144.8
_cell_angle_beta   144.8
_cell_angle_gamma   50.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeB
_chemical_formula_sum   'Zr1 Ge1 B1'
_cell_volume   44.17
_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  Zr2  1  0.0  0.0  0.1  1.0
  Ge  Ge1  1  0.0  0.0  0.42  1.0
  B  B0  1  0.0  0.0  0.96  1.0

data_ZrGeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   115.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGeB
_chemical_formula_sum   'Zr2 Ge2 B2'
_cell_volume   88.34
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.0  0.1  1.0
  Ge  Ge1  2  0.42  0.0  0.42  1.0
  B  B2  2  0.46  0.5  0.96  1.0

Zr Ge B
Zr Ge B 0 2 o o - 0 1 o o o 