data_[Tm6Ti6Mn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2773]
_cell_length_b [3.6478]
_cell_length_c [13.0709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmTiMn]
_chemical_formula_sum '[Tm6 Ti6 Mn6]'
_cell_volume [346.4566]
_cell_formula_units_Z [6]
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
[
  Tm  Tm0  2  0.0240  0.2500  0.2853  1
  Tm  Tm1  2  0.3512  0.7500  0.9231  1
  Tm  Tm2  2  0.4930  0.7500  0.6151  1
  Ti  Ti3  2  0.0043  0.2500  0.9167  1
  Ti  Ti4  2  0.1430  0.2500  0.5386  1
  Ti  Ti5  2  0.3505  0.7500  0.1903  1
  Mn  Mn6  2  0.2117  0.7500  0.4213  1
  Mn  Mn7  2  0.2139  0.2500  0.0875  1
  Mn  Mn8  2  0.2910  0.2500  0.7474  1
]