data_Zr2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   3.63
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GeB
_chemical_formula_sum   'Zr2 Ge1 B1'
_cell_volume   66.0
_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  0.49  0.82  0.69  1.0
  Zr  Zr3  1  0.49  0.82  0.41  1.0
  Ge  Ge1  1  0.0  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2GeB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   2.98
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2GeB
_chemical_formula_sum   'Zr2 Ge1 B1'
_cell_volume   66.0
_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
  Zr  Zr0  1  0.82  0.5  0.41  1.0
  Zr  Zr1  1  0.82  0.5  0.69  1.0
  Ge  Ge2  1  0.0  0.0  0.05  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zr Zr Ge B
Zr Zr Ge B 0 1 o o o 2 3 o o o 