data_[Y3Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0095]
_cell_length_b [5.4632]
_cell_length_c [19.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Y3Se2]
_chemical_formula_sum '[Y3 Se2]'
_cell_volume [423.1533]
_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  0.0000  0.5000  0.4881  1
  Y  Y1  1  0.5000  0.0000  0.3744  1
  Y  Y2  1  0.5000  0.0000  0.5683  1
  Se  Se3  1  0.0000  0.0000  0.4713  1
  Se  Se4  1  0.5000  0.5000  0.5979  1
]