data_MgBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   3.65
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   112.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2B
_chemical_formula_sum   'Mg1 Bi2 B1'
_cell_volume   97.88
_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  Mg3  1  0.03  0.83  0.28  1.0
  Bi  Bi1  1  0.49  0.83  0.39  1.0
  Bi  Bi2  1  0.67  0.0  0.58  1.0
  B  B0  1  0.45  0.0  0.58  1.0

data_MgBi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.13
_cell_length_c   5.64
_cell_angle_alpha   112.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2B
_chemical_formula_sum   'Mg1 Bi2 B1'
_cell_volume   97.88
_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  0.17  0.97  0.72  1.0
  Bi  Bi1  1  0.0  0.33  0.42  1.0
  Bi  Bi2  1  0.17  0.51  0.61  1.0
  B  B3  1  0.0  0.55  0.42  1.0

Mg Bi Bi B