data_MgBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   123.29
_cell_angle_beta   104.88
_cell_angle_gamma   101.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBiB2
_chemical_formula_sum   'Mg1 Bi1 B2'
_cell_volume   71.15
_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  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.91  1.0
  B  B0  1  0.0  0.8  0.11  1.0
  B  B1  1  0.18  0.0  0.8  1.0

data_MgBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   75.12
_cell_angle_beta   61.65
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBiB2
_chemical_formula_sum   'Mg1 Bi1 B2'
_cell_volume   71.15
_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
  Bi  Bi1  1  0.91  0.0  0.09  1.0
  B  B2  1  0.11  0.0  0.69  1.0
  B  B3  1  0.62  0.18  0.2  1.0

Mg Bi B B