data_MgZn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Sb
_chemical_formula_sum   'Mg1 Zn2 Sb1'
_cell_volume   80.99
_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
  Zn  Zn2  1  0.47  0.87  0.62  1.0
  Zn  Zn3  1  0.47  0.13  0.62  1.0
  Sb  Sb1  1  0.94  0.0  0.0  1.0

data_MgZn2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   110.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Sb
_chemical_formula_sum   'Mg1 Zn2 Sb1'
_cell_volume   80.99
_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
  Zn  Zn1  1  0.62  0.47  0.13  1.0
  Zn  Zn2  1  0.62  0.47  0.87  1.0
  Sb  Sb3  1  0.0  0.94  0.0  1.0

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