data_[Y4In4Se12]
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 [C2/m]
_cell_length_a [17.5848]
_cell_length_b [4.2312]
_cell_length_c [8.2147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YInSe3]
_chemical_formula_sum '[Y4 In4 Se12]'
_cell_volume [603.1310]
_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  0.1425  0.5000  0.3595  1.0
  In  In1  4  0.1056  0.0000  0.8596  1.0
  Se  Se2  4  0.0352  0.0000  0.2896  1.0
  Se  Se3  4  0.1663  0.5000  0.0181  1.0
  Se  Se4  4  0.1880  0.0000  0.6038  1.0
]