data_Mg2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   3.51
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   114.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiB
_chemical_formula_sum   'Mg2 Bi1 B1'
_cell_volume   86.14
_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  Mg2  1  0.75  0.76  0.93  1.0
  Mg  Mg3  1  0.94  0.76  0.01  1.0
  Bi  Bi1  1  0.34  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.96
_cell_length_c   5.44
_cell_angle_alpha   114.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiB
_chemical_formula_sum   'Mg2 Bi1 B1'
_cell_volume   86.14
_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  0.24  0.06  0.99  1.0
  Mg  Mg1  1  0.24  0.25  0.07  1.0
  Bi  Bi2  1  0.0  0.66  0.53  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Mg Bi B