data_GaFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   39.93
_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  0.58  0.0  0.24  1.0
  Fe  Fe2  1  0.0  0.0  0.14  1.0
  B  B0  1  0.0  0.0  0.06  1.0
  B  B1  1  0.58  0.0  0.35  1.0

data_GaFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeB2
_chemical_formula_sum   'Ga1 Fe1 B2'
_cell_volume   39.93
_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  0.58  0.0  0.24  1.0
  Fe  Fe1  1  0.0  0.0  0.14  1.0
  B  B2  1  0.0  0.0  0.06  1.0
  B  B3  1  0.58  0.0  0.35  1.0

Ga Fe B B
Ga Fe B B 0 3 o o o 1 2 o o o 