data_Mg2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   134.03
_cell_angle_beta   134.03
_cell_angle_gamma   67.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeB
_chemical_formula_sum   'Mg2 Fe1 B1'
_cell_volume   51.2
_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
  Mg  Mg2  1  0.0  0.0  0.88  1.0
  Mg  Mg3  1  0.0  0.82  0.94  1.0
  Fe  Fe1  1  0.82  0.0  0.94  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   4.65
_cell_angle_alpha   112.98
_cell_angle_beta   112.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeB
_chemical_formula_sum   'Mg2 Fe1 B1'
_cell_volume   51.2
_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
  Mg  Mg0  1  0.12  0.94  0.12  1.0
  Mg  Mg1  1  0.88  0.88  0.88  1.0
  Fe  Fe2  1  0.94  0.12  0.12  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Mg Fe B