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 [P2_1/m]
_cell_length_a [3.8945]
_cell_length_b [3.7754]
_cell_length_c [8.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YPSe]
_chemical_formula_sum '[Y2 P2 Se2]'
_cell_volume [128.6934]
_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  2  0.2323  0.2500  0.2680  1.0
  P  P1  2  0.3160  0.7500  0.9929  1.0
  Se  Se2  2  0.2576  0.2500  0.6248  1.0
]