data_MgBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   141.08
_cell_angle_beta   141.08
_cell_angle_gamma   56.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBSb2
_chemical_formula_sum   'Mg1 B1 Sb2'
_cell_volume   83.83
_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  0.99  0.0  0.64  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.28  1.0
  Sb  Sb3  1  0.0  0.99  0.64  1.0

data_MgBSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   118.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBSb2
_chemical_formula_sum   'Mg2 B2 Sb4'
_cell_volume   167.66
_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  0.49  0.5  0.35  1.0
  B  B1  2  0.5  0.5  0.0  1.0
  Sb  Sb2  2  0.49  0.5  0.35  1.0
  Sb  Sb3  2  0.5  0.5  0.72  1.0

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