data_YInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   141.28
_cell_angle_beta   141.28
_cell_angle_gamma   55.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YInSe2
_chemical_formula_sum   'Y1 In1 Se2'
_cell_volume   96.93
_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  Y3  1  0.0  0.0  0.56  1.0
  In  In0  1  0.09  0.0  0.78  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.09  0.78  1.0

data_YInSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.3
_cell_angle_alpha   109.36
_cell_angle_beta   109.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YInSe2
_chemical_formula_sum   'Y1 In1 Se2'
_cell_volume   96.93
_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  0.56  0.56  0.56  1.0
  In  In1  1  0.78  0.69  0.69  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.69  0.78  0.69  1.0

Y In Se Se
Y In Se Se 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o + 2 3 o o - 