data_YTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.09
_cell_angle_alpha   104.29
_cell_angle_beta   104.29
_cell_angle_gamma   48.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTaSe2
_chemical_formula_sum   'Y1 Ta1 Se2'
_cell_volume   83.48
_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  0.0  1.0
  Ta  Ta2  1  0.15  0.0  0.93  1.0
  Se  Se0  1  0.56  0.0  0.68  1.0
  Se  Se1  1  0.74  0.0  0.18  1.0

data_YTaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.36
_cell_length_c   6.09
_cell_angle_alpha   104.29
_cell_angle_beta   90.0
_cell_angle_gamma   114.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTaSe2
_chemical_formula_sum   'Y1 Ta1 Se2'
_cell_volume   83.48
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.85  0.07  1.0
  Se  Se2  1  0.0  0.26  0.82  1.0
  Se  Se3  1  0.0  0.44  0.32  1.0

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