data_[Y1P2Se1]
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 [Pm]
_cell_length_a [4.0292]
_cell_length_b [3.9970]
_cell_length_c [5.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YP2Se]
_chemical_formula_sum '[Y1 P2 Se1]'
_cell_volume [82.6681]
_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
[
  Y  Y0  1  0.3847  0.5000  0.2806  1
  P  P1  1  0.6818  0.5000  0.8694  1
  P  P2  1  0.9705  0.0000  0.8956  1
  Se  Se3  1  0.9630  0.0000  0.4544  1
]