data_Cr2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   133.22
_cell_angle_beta   133.22
_cell_angle_gamma   68.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GaB
_chemical_formula_sum   'Cr2 Ga1 B1'
_cell_volume   44.13
_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
  Cr  Cr1  1  0.74  0.0  0.82  1.0
  Cr  Cr2  1  0.0  0.74  0.82  1.0
  Ga  Ga3  1  0.0  0.0  0.63  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cr2GaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.39
_cell_angle_alpha   90.0
_cell_angle_beta   124.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2GaB
_chemical_formula_sum   'Cr4 Ga2 B2'
_cell_volume   88.27
_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
  Cr  Cr0  4  0.06  0.13  0.93  1.0
  Ga  Ga1  2  0.37  0.0  0.37  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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