data_MgTiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBi
_chemical_formula_sum   'Mg1 Ti1 Bi1'
_cell_volume   70.52
_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  0.69  1.0
  Ti  Ti2  1  0.0  0.9  0.98  1.0
  Bi  Bi0  1  0.65  0.95  0.35  1.0

data_MgTiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiBi
_chemical_formula_sum   'Mg1 Ti1 Bi1'
_cell_volume   70.52
_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  0.69  1.0
  Ti  Ti1  1  0.0  0.9  0.98  1.0
  Bi  Bi2  1  0.65  0.95  0.35  1.0

Mg Ti Bi
Mg Ti Bi 0 1 o - o 0 2 o o o 0 2 o - o 0 2 - - o 1 2 o o + 1 2 - o + 2 2 + + o 2 2 o + o 2 2 + o o 