data_[Fe4As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9581]
_cell_length_b [5.8702]
_cell_length_c [6.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeAsSe]
_chemical_formula_sum '[Fe4 As4 Se4]'
_cell_volume [192.5952]
_cell_formula_units_Z [4]
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  0.2723  0.0057  0.5408  1.0
  Fe  Fe1  2  0.2769  0.5044  0.0387  1.0
  As  As2  2  0.1466  0.8655  0.1258  1.0
  As  As3  2  0.3494  0.3598  0.4200  1.0
  Se  Se4  2  0.1497  0.6319  0.6213  1.0
  Se  Se5  2  0.3428  0.1366  0.9256  1.0
]