data_Mg6TiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   57.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiBi
_chemical_formula_sum   'Mg6 Ti1 Bi1'
_cell_volume   182.53
_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  0.67  0.52  0.66  1.0
  Mg  Mg1  1  0.67  0.48  0.66  1.0
  Mg  Mg2  1  0.0  0.59  0.51  1.0
  Mg  Mg3  1  0.0  0.41  0.51  1.0
  Mg  Mg4  1  0.0  0.0  0.68  1.0
  Mg  Mg5  1  0.0  0.0  0.36  1.0
  Ti  Ti6  1  0.67  0.0  0.87  1.0
  Bi  Bi7  1  0.67  0.0  0.46  1.0

data_Mg6TiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   6.12
_cell_length_c   6.37
_cell_angle_alpha   118.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiBi
_chemical_formula_sum   'Mg6 Ti1 Bi1'
_cell_volume   182.53
_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  0.51  0.1  1.0
  Mg  Mg1  1  0.0  0.36  0.36  1.0
  Mg  Mg2  1  0.0  0.68  0.68  1.0
  Mg  Mg3  1  0.0  0.51  0.91  1.0
  Mg  Mg4  1  0.33  0.66  0.18  1.0
  Mg  Mg5  1  0.33  0.66  0.14  1.0
  Ti  Ti6  1  0.33  0.87  0.87  1.0
  Bi  Bi7  1  0.33  0.46  0.46  1.0

Mg Mg Mg Mg Mg Mg Ti Bi
Mg Mg Mg Mg Mg Mg Ti Bi 0 1 o o o 1 6 o o o 2 3 o o o 2 5 o + o 3 4 o o o 4 7 - o o 4 6 - o o 4 5 o o o 5 7 - o o 6 7 o o o 