data_Mg2BiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiSb
_chemical_formula_sum   'Mg2 Bi1 Sb1'
_cell_volume   106.9
_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  0.0  0.0  0.95  1.0
  Mg  Mg2  1  0.22  0.0  0.66  1.0
  Bi  Bi0  1  0.22  0.0  0.18  1.0
  Sb  Sb3  1  0.0  0.0  0.51  1.0

data_Mg2BiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   10.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiSb
_chemical_formula_sum   'Mg2 Bi1 Sb1'
_cell_volume   106.9
_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  0.0  0.95  1.0
  Mg  Mg1  1  0.22  0.0  0.66  1.0
  Bi  Bi2  1  0.22  0.0  0.18  1.0
  Sb  Sb3  1  0.0  0.0  0.51  1.0

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