data_MgSn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.29
_cell_angle_alpha   108.85
_cell_angle_beta   108.85
_cell_angle_gamma   123.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Sb
_chemical_formula_sum   'Mg1 Sn2 Sb1'
_cell_volume   106.14
_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  0.0  1.0
  Sn  Sn2  1  0.04  0.18  0.56  1.0
  Sn  Sn3  1  0.04  0.82  0.56  1.0
  Sb  Sb1  1  0.01  0.0  0.0  1.0

data_MgSn2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.4
_cell_length_c   6.39
_cell_angle_alpha   109.37
_cell_angle_beta   108.85
_cell_angle_gamma   92.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2Sb
_chemical_formula_sum   'Mg1 Sn2 Sb1'
_cell_volume   106.14
_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  0.0  1.0
  Sn  Sn1  1  0.38  0.82  0.85  1.0
  Sn  Sn2  1  0.75  0.18  0.22  1.0
  Sb  Sb3  1  0.0  0.0  0.01  1.0

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