data_TiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.16
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2
_chemical_formula_sum   'Ti4 Mn8'
_cell_volume   149.66
_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  Ti8  1  0.82  0.04  0.66  1.0
  Ti  Ti9  1  0.64  0.12  0.0  1.0
  Ti  Ti10  1  0.28  0.04  0.32  1.0
  Ti  Ti11  1  0.1  0.12  0.66  1.0
  Mn  Mn0  1  0.05  0.04  0.92  1.0
  Mn  Mn1  1  0.81  0.04  0.15  1.0
  Mn  Mn2  1  0.65  0.12  0.49  1.0
  Mn  Mn3  1  0.41  0.12  0.58  1.0
  Mn  Mn4  1  0.51  0.04  0.74  1.0
  Mn  Mn5  1  0.27  0.04  0.83  1.0
  Mn  Mn6  1  0.11  0.12  0.17  1.0
  Mn  Mn7  1  0.87  0.12  0.4  1.0

data_TiMn2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.16
_cell_length_b   4.92
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiMn2
_chemical_formula_sum   'Ti4 Mn8'
_cell_volume   149.66
_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  0.46  0.32  0.66  1.0
  Ti  Ti1  2  0.46  0.86  0.0  1.0
  Mn  Mn2  2  0.46  0.09  0.26  1.0
  Mn  Mn3  2  0.46  0.31  0.17  1.0
  Mn  Mn4  2  0.46  0.55  0.08  1.0
  Mn  Mn5  2  0.46  0.85  0.49  1.0

Ti Ti Ti Ti Mn Mn Mn Mn Mn Mn Mn Mn