data_TiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   4.2
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn
_chemical_formula_sum   'Ti4 Mn4'
_cell_volume   107.74
_cell_formula_units_Z   4
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  Ti4  1  0.7  0.05  0.08  1.0
  Ti  Ti5  1  0.94  0.15  0.65  1.0
  Ti  Ti6  1  0.34  0.05  0.21  1.0
  Ti  Ti7  1  0.58  0.15  0.78  1.0
  Mn  Mn0  1  0.53  0.05  0.66  1.0
  Mn  Mn1  1  0.11  0.15  0.09  1.0
  Mn  Mn2  1  0.17  0.05  0.77  1.0
  Mn  Mn3  1  0.75  0.15  0.2  1.0

data_TiMn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.2
_cell_length_b   4.86
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiMn
_chemical_formula_sum   'Ti4 Mn4'
_cell_volume   107.74
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ti0  2  0.05  0.22  0.8  1.0
  Ti  Ti1  2  0.05  0.35  0.44  1.0
  Mn  Mn2  2  0.05  0.66  0.97  1.0
  Mn  Mn3  2  0.05  0.77  0.61  1.0

Ti Ti Ti Ti Mn Mn Mn Mn