data_MgFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   24.73
_cell_angle_beta   24.73
_cell_angle_gamma   24.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeB2
_chemical_formula_sum   'Mg1 Fe1 B2'
_cell_volume   41.38
_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  Mg3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.38  1.0
  B  B0  1  0.0  0.0  0.33  1.0
  B  B1  1  0.0  0.0  0.43  1.0

data_MgFeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.76
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   104.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFeB2
_chemical_formula_sum   'Mg2 Fe2 B4'
_cell_volume   82.76
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.62  1.0
  B  B2  2  0.0  0.0  0.57  1.0
  B  B3  2  0.0  0.0  0.67  1.0

Mg Fe B B
Mg Fe B B 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 