data_[Mn4Tl1S1N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.0986]
_cell_length_b [3.0986]
_cell_length_c [11.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mn4TlSN2]
_chemical_formula_sum '[Mn4 Tl1 S1 N2]'
_cell_volume [96.0742]
_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
[
  Mn  Mn0  2  0.0000  0.0000  0.3004  1
  Mn  Mn1  2  0.6667  0.3333  0.1404  1
  Tl  Tl2  1  0.6667  0.3333  0.5000  1
  S  S3  1  0.0000  0.0000  0.0000  1
  N  N4  2  0.3333  0.6667  0.2477  1
]