data_[Tm4Mn4Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6386]
_cell_length_b [4.6386]
_cell_length_c [17.7866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tm2Mn2Se2S3]
_chemical_formula_sum '[Tm4 Mn4 Se4 S6]'
_cell_volume [382.7055]
_cell_formula_units_Z [2]
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  0.0000  0.1760  1
  Mn  Mn1  4  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.0000  0.0000  0.4037  1
  S  S3  4  0.0000  0.5000  0.2500  1
  S  S4  2  0.0000  0.0000  0.0000  1
]