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 [5.7187]
_cell_length_b [4.0484]
_cell_length_c [7.7136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YPSe]
_chemical_formula_sum '[Y2 P2 Se2]'
_cell_volume [166.6491]
_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  0.3264  0.7500  0.6586  1
  P  P1  2  0.4605  0.7500  0.0483  1
  Se  Se2  2  0.1914  0.2500  0.3798  1
]