data_[Y2In2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4308]
_cell_length_b [4.1987]
_cell_length_c [10.8579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YInSe3]
_chemical_formula_sum '[Y2 In2 Se6]'
_cell_volume [319.9323]
_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  0.2869  0.7500  0.5143  1.0
  In  In1  2  0.0494  0.7500  0.8819  1.0
  Se  Se2  2  0.0189  0.2500  0.3651  1.0
  Se  Se3  2  0.2376  0.2500  0.0164  1.0
  Se  Se4  2  0.4942  0.7500  0.3399  1.0
]