data_MgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   62.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2
_chemical_formula_sum   'Mg2 Bi4'
_cell_volume   173.18
_cell_formula_units_Z   2
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  0.03  1.0  0.27  1.0
  Mg  Mg1  1  0.03  0.0  0.42  1.0
  Bi  Bi2  1  0.65  0.02  0.27  1.0
  Bi  Bi3  1  0.41  0.02  0.27  1.0
  Bi  Bi4  1  0.65  0.98  0.42  1.0
  Bi  Bi5  1  0.41  0.98  0.42  1.0

data_MgBi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.69
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   117.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgBi2
_chemical_formula_sum   'Mg2 Bi4'
_cell_volume   173.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.42  0.0  1.0  1.0
  Bi  Bi1  2  0.42  0.38  0.02  1.0
  Bi  Bi2  2  0.42  0.62  0.02  1.0

Mg Mg Bi Bi Bi Bi
Mg Mg Bi Bi Bi Bi 0 1 o + o 2 4 o - o 3 5 o - o 