data_[Y12Te10Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5010]
_cell_length_b [13.0024]
_cell_length_c [7.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6Te5Se]
_chemical_formula_sum '[Y12 Te10 Se2]'
_cell_volume [687.9766]
_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  8  0.2252  0.1518  0.2275  1
  Y  Y1  4  0.2204  0.0000  0.7602  1
  Te  Te2  4  0.0000  0.1777  0.5000  1
  Te  Te3  4  0.0000  0.3365  0.0000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]