data_[Y2P2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8946]
_cell_length_b [3.9663]
_cell_length_c [9.5465]
_cell_angle_alpha [87.2956]
_cell_angle_beta [79.7781]
_cell_angle_gamma [89.9480]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YPSe]
_chemical_formula_sum '[Y2 P2 Se2]'
_cell_volume [144.9597]
_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
[
  Y  Y0  1  0.3757  0.8162  0.2792  1
  Y  Y1  1  0.6371  0.3036  0.7292  1
  P  P2  1  0.0779  0.7983  0.8202  1
  P  P3  1  0.6532  0.6283  0.9851  1
  Se  Se4  1  0.2355  0.2951  0.4983  1
  Se  Se5  1  0.9123  0.3379  0.1778  1
]