data_TiMn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   138.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn5
_chemical_formula_sum   'Ti1 Mn5'
_cell_volume   70.4
_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  Ti5  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.87  0.85  0.9  1.0
  Mn  Mn1  1  0.87  0.15  0.0  1.0
  Mn  Mn2  1  0.87  0.0  0.9  1.0
  Mn  Mn3  1  0.87  0.85  0.0  1.0
  Mn  Mn4  1  0.87  0.15  0.9  1.0

data_TiMn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.81
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   110.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn5
_chemical_formula_sum   'Ti1 Mn5'
_cell_volume   70.4
_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  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.1  0.13  1.0
  Mn  Mn2  1  0.15  0.1  0.28  1.0
  Mn  Mn3  1  0.15  -0.0  0.28  1.0
  Mn  Mn4  1  0.85  -0.0  0.97  1.0
  Mn  Mn5  1  0.85  0.1  0.98  1.0

Ti Mn Mn Mn Mn Mn