data_MgNi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.41
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Bi
_chemical_formula_sum   'Mg1 Ni2 Bi1'
_cell_volume   65.77
_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
  Ni  Ni2  1  0.57  0.7  0.35  1.0
  Ni  Ni3  1  0.27  0.7  0.66  1.0
  Bi  Bi0  1  0.81  0.0  0.0  1.0

data_MgNi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.41
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Bi
_chemical_formula_sum   'Mg1 Ni2 Bi1'
_cell_volume   65.77
_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  0.27  0.7  0.66  1.0
  Ni  Ni2  1  0.57  0.7  0.35  1.0
  Bi  Bi3  1  0.81  0.0  0.0  1.0

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