data_MnBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   145.51
_cell_angle_beta   145.51
_cell_angle_gamma   49.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBiB2
_chemical_formula_sum   'Mn1 Bi1 B2'
_cell_volume   58.85
_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
  Mn  Mn3  1  0.0  0.0  0.17  1.0
  Bi  Bi2  1  0.69  0.0  0.58  1.0
  B  B0  1  0.0  0.69  0.58  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_MnBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   5.69
_cell_angle_alpha   107.25
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBiB2
_chemical_formula_sum   'Mn1 Bi1 B2'
_cell_volume   58.85
_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
  Mn  Mn0  1  0.83  0.0  0.83  1.0
  Bi  Bi1  1  0.42  0.0  0.1  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.1  0.69  0.1  1.0

Mn Bi B B
Mn Bi B B 0 3 o o o 1 2 + - o 1 3 + o + 2 3 o + + 