data_[Te1Ru1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0006]
_cell_length_b [3.0006]
_cell_length_c [9.8561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TeRuSe2]
_chemical_formula_sum '[Te1 Ru1 Se2]'
_cell_volume [88.7402]
_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
[
  Te  Te0  1  0.0000  0.0000  0.5633  1
  Ru  Ru1  1  0.5000  0.5000  0.7777  1
  Se  Se2  1  0.0000  0.0000  0.9214  1
  Se  Se3  1  0.5000  0.5000  0.2375  1
]