data_TiMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn3
_chemical_formula_sum   'Ti1 Mn3'
_cell_volume   48.91
_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  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.29  0.75  0.29  1.0
  Mn  Mn1  1  0.29  0.75  0.18  1.0
  Mn  Mn2  1  0.0  0.0  0.23  1.0

data_TiMn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   2.58
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMn3
_chemical_formula_sum   'Ti2 Mn6'
_cell_volume   97.82
_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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.23  1.0
  Mn  Mn2  2  0.27  0.0  0.18  1.0
  Mn  Mn3  2  0.27  0.0  0.29  1.0

Ti Mn Mn Mn