data_[Tm1Zr4C2S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3949]
_cell_length_b [3.3949]
_cell_length_c [14.3462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TmZr4C2S]
_chemical_formula_sum '[Tm1 Zr4 C2 S1]'
_cell_volume [143.1935]
_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
[
  Tm  Tm0  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.3724  1
  Zr  Zr2  2  0.3333  0.6667  0.1969  1
  C  C3  2  0.6667  0.3333  0.2852  1
  S  S4  1  0.3333  0.6667  0.5000  1
]