data_GaFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   135.36
_cell_angle_beta   135.36
_cell_angle_gamma   64.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2B
_chemical_formula_sum   'Ga1 Fe2 B1'
_cell_volume   42.92
_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
  Ga  Ga3  1  0.0  0.69  0.88  1.0
  Fe  Fe1  1  0.69  0.0  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_GaFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   4.45
_cell_angle_alpha   112.32
_cell_angle_beta   112.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2B
_chemical_formula_sum   'Ga1 Fe2 B1'
_cell_volume   42.92
_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
  Ga  Ga0  1  0.81  0.69  0.81  1.0
  Fe  Fe1  1  0.12  0.0  0.81  1.0
  Fe  Fe2  1  0.25  0.0  0.25  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ga Fe Fe B