data_Ti2MnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   131.86
_cell_angle_beta   131.86
_cell_angle_gamma   70.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnBi
_chemical_formula_sum   'Ti2 Mn1 Bi1'
_cell_volume   70.78
_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
  Ti  Ti2  1  0.07  0.0  0.07  1.0
  Ti  Ti3  1  0.0  0.07  0.07  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.14  1.0

data_Ti2MnBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   125.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2MnBi
_chemical_formula_sum   'Ti4 Mn2 Bi2'
_cell_volume   141.57
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  4  0.47  0.47  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.14  1.0

Ti Ti Mn Bi
Ti Ti Mn Bi 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 