data_Zn2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaB
_chemical_formula_sum   'Zn2 Ga1 B1'
_cell_volume   55.03
_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
  Zn  Zn2  1  0.36  0.36  0.97  1.0
  Zn  Zn3  1  0.36  0.36  0.48  1.0
  Ga  Ga1  1  0.0  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2GaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2GaB
_chemical_formula_sum   'Zn4 Ga2 B2'
_cell_volume   110.05
_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
  Zn  Zn0  2  0.36  0.0  0.48  1.0
  Zn  Zn1  2  0.36  0.0  0.97  1.0
  Ga  Ga2  2  0.0  0.0  0.72  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Zn Zn Ga B
Zn Zn Ga B 0 3 o o + 0 2 + o o 0 2 o + o 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o + 