data_[Tm4Hg1Te1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2718]
_cell_length_b [4.0122]
_cell_length_c [7.3391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4HgTeSe2]
_chemical_formula_sum '[Tm4 Hg1 Te1 Se2]'
_cell_volume [203.7258]
_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  2  0.2542  0.5000  0.2430  1.0
  Tm  Tm1  2  0.2685  0.0000  0.7647  1.0
  Hg  Hg2  1  0.5000  0.0000  0.5000  1.0
  Te  Te3  1  0.0000  0.5000  0.5000  1.0
  Se  Se4  1  0.0000  0.0000  0.0000  1.0
  Se  Se5  1  0.5000  0.5000  0.0000  1.0
]