data_[Hf1Sn1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7176]
_cell_length_b [3.8219]
_cell_length_c [6.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfSnSe4]
_chemical_formula_sum '[Hf1 Sn1 Se4]'
_cell_volume [176.9163]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  1  0.5000  0.5000  0.0000  1.0
  Se  Se2  2  0.1612  0.5000  0.2302  1.0
  Se  Se3  2  0.3259  0.0000  0.7707  1.0
]