data_MgNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   137.19
_cell_angle_beta   137.19
_cell_angle_gamma   62.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiBi2
_chemical_formula_sum   'Mg1 Ni1 Bi2'
_cell_volume   92.09
_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  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.14  0.0  0.51  1.0
  Bi  Bi0  1  0.0  0.0  0.02  1.0
  Bi  Bi1  1  0.0  0.14  0.51  1.0

data_MgNiBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.87
_cell_angle_alpha   111.4
_cell_angle_beta   111.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiBi2
_chemical_formula_sum   'Mg1 Ni1 Bi2'
_cell_volume   92.09
_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
  Ni  Ni1  1  0.51  0.37  0.37  1.0
  Bi  Bi2  1  0.02  0.02  0.02  1.0
  Bi  Bi3  1  0.37  0.51  0.37  1.0

Mg Ni Bi Bi