data_[Y12In4Se4]
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/c]
_cell_length_a [9.2534]
_cell_length_b [6.6429]
_cell_length_c [10.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y3InSe]
_chemical_formula_sum '[Y12 In4 Se4]'
_cell_volume [575.6895]
_cell_formula_units_Z [4]
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  4  0.0705  0.5866  0.8384  1
  Y  Y1  4  0.2164  0.0811  0.0432  1
  Y  Y2  4  0.3839  0.6223  0.2995  1
  In  In3  4  0.3983  0.1577  0.3856  1
  Se  Se4  4  0.0820  0.7345  0.0962  1
]