data_[Te2As2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8838]
_cell_length_b [6.3088]
_cell_length_c [9.8967]
_cell_angle_alpha [91.5158]
_cell_angle_beta [95.0983]
_cell_angle_gamma [114.3612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TeAsSe2]
_chemical_formula_sum '[Te2 As2 Se4]'
_cell_volume [332.5272]
_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
[
  Te  Te0  1  0.4385  0.2958  0.5557  1.0
  Te  Te1  1  0.5294  0.7492  0.6304  1.0
  As  As2  1  0.1792  0.2150  0.1819  1.0
  As  As3  1  0.5938  0.7153  0.0120  1.0
  Se  Se4  1  0.0224  0.1534  0.4044  1.0
  Se  Se5  1  0.2772  0.7052  0.8338  1.0
  Se  Se6  1  0.3169  0.6367  0.1918  1.0
  Se  Se7  1  0.7759  0.1373  0.0540  1.0
]