data_[Fe4Te3Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6226]
_cell_length_b [7.2128]
_cell_length_c [6.5623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe4Te3Se]
_chemical_formula_sum '[Fe4 Te3 Se1]'
_cell_volume [171.4687]
_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
[
  Fe  Fe0  2  0.0000  0.2467  0.0044  1
  Fe  Fe1  1  0.5000  0.0000  0.0075  1
  Fe  Fe2  1  0.5000  0.5000  0.0030  1
  Te  Te3  2  0.5000  0.2482  0.7229  1
  Te  Te4  1  0.0000  0.5000  0.2844  1
  Se  Se5  1  0.0000  0.0000  0.2505  1
]