data_MgFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.08
_cell_angle_alpha   108.18
_cell_angle_beta   108.18
_cell_angle_gamma   37.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeSb2
_chemical_formula_sum   'Mg1 Fe1 Sb2'
_cell_volume   85.47
_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  Mg1  1  0.65  0.0  0.57  1.0
  Fe  Fe0  1  0.16  0.0  0.64  1.0
  Sb  Sb2  1  0.16  0.0  0.54  1.0
  Sb  Sb3  1  0.17  0.0  0.61  1.0

data_MgFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.97
_cell_length_c   6.08
_cell_angle_alpha   108.18
_cell_angle_beta   90.0
_cell_angle_gamma   108.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeSb2
_chemical_formula_sum   'Mg1 Fe1 Sb2'
_cell_volume   85.47
_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  0.0  0.35  0.43  1.0
  Fe  Fe1  1  0.0  0.84  0.36  1.0
  Sb  Sb2  1  0.0  0.83  0.39  1.0
  Sb  Sb3  1  0.0  0.84  0.46  1.0

Mg Fe Sb Sb
Mg Fe Sb Sb 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 0 1 o o o 0 1 + o o 1 3 o o o 2 3 o o o 