data_MgNb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   141.86
_cell_angle_beta   130.28
_cell_angle_gamma   64.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Bi
_chemical_formula_sum   'Mg1 Nb2 Bi1'
_cell_volume   80.67
_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  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.82  0.0  0.37  1.0
  Nb  Nb3  1  0.0  0.34  0.35  1.0
  Bi  Bi0  1  0.0  0.0  0.72  1.0

data_MgNb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.69
_cell_length_c   5.58
_cell_angle_alpha   114.86
_cell_angle_beta   109.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Bi
_chemical_formula_sum   'Mg1 Nb2 Bi1'
_cell_volume   80.67
_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
  Nb  Nb1  1  0.0  0.37  0.55  1.0
  Nb  Nb2  1  0.66  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.72  0.72  1.0

Mg Nb Nb Bi
Mg Nb Nb Bi 0 2 o o o 0 3 o o - 1 3 + o o 