data_YAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   141.53
_cell_angle_beta   141.53
_cell_angle_gamma   55.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAuSe
_chemical_formula_sum   'Y1 Au1 Se1'
_cell_volume   68.71
_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  Y2  1  0.0  0.0  0.74  1.0
  Au  Au0  1  0.0  0.0  0.05  1.0
  Se  Se1  1  0.0  0.0  0.17  1.0

data_YAuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   117.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YAuSe
_chemical_formula_sum   'Y2 Au2 Se2'
_cell_volume   137.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Au  Au1  2  0.0  0.0  0.95  1.0
  Se  Se2  2  0.0  0.0  0.83  1.0

Y Au Se
Y Au Se 0 1 o o + 1 2 o o o 