data_Cd2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   128.7
_cell_angle_beta   128.7
_cell_angle_gamma   75.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GeB
_chemical_formula_sum   'Cd2 Ge1 B1'
_cell_volume   73.06
_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
  Cd  Cd1  1  0.15  0.0  0.97  1.0
  Cd  Cd2  1  0.0  0.15  0.97  1.0
  Ge  Ge3  1  0.0  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cd2GeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   127.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2GeB
_chemical_formula_sum   'Cd4 Ge2 B2'
_cell_volume   146.12
_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
  Cd  Cd0  4  0.11  0.08  0.19  1.0
  Ge  Ge1  2  0.06  0.0  0.06  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Cd Cd Ge B