data_GaFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   42.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   36.61
_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  0.5  0.0  0.28  1.0
  Fe  Fe2  1  0.0  0.0  0.77  1.0
  B  B0  1  0.0  0.0  0.33  1.0
  B  B1  1  0.5  0.0  0.49  1.0

data_GaFeB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   3.0
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   36.61
_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
  Ga  Ga0  1  0.28  0.0  0.28  1.0
  Fe  Fe1  1  0.77  0.5  0.77  1.0
  B  B2  1  0.33  0.5  0.33  1.0
  B  B3  1  0.49  0.0  0.49  1.0

Ga Fe B B