data_[Fe1Se2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8075]
_cell_length_b [3.4061]
_cell_length_c [7.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeSe2Cl]
_chemical_formula_sum '[Fe1 Se2 Cl1]'
_cell_volume [114.8563]
_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  1  0.6525  0.5000  0.8182  1
  Se  Se1  1  0.3600  0.5000  0.0621  1
  Se  Se2  1  0.9280  0.0000  0.0273  1
  Cl  Cl3  1  0.5595  0.0000  0.5924  1
]