data_[Tm4Ti12Mn4]
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 [Cmcm]
_cell_length_a [3.5916]
_cell_length_b [18.4044]
_cell_length_c [5.5619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmTi3Mn]
_chemical_formula_sum '[Tm4 Ti12 Mn4]'
_cell_volume [367.6431]
_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
[
  Tm  Tm0  4  0.0000  0.4545  0.2500  1
  Ti  Ti1  8  0.0000  0.3080  0.5090  1
  Ti  Ti2  4  0.0000  0.0964  0.2500  1
  Mn  Mn3  4  0.0000  0.1728  0.7500  1
]