data_YBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   3.34
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   112.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBAs2
_chemical_formula_sum   'Y1 B1 As2'
_cell_volume   73.81
_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  0.21  0.0  0.49  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.45  0.67  0.1  1.0
  As  As1  1  0.97  0.67  0.88  1.0

data_YBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.44
_cell_length_c   5.37
_cell_angle_alpha   112.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBAs2
_chemical_formula_sum   'Y1 B1 As2'
_cell_volume   73.81
_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  0.79  0.51  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.33  0.03  0.12  1.0
  As  As3  1  0.33  0.55  0.9  1.0

Y B As As
Y B As As 0 2 - - o 0 2 o - o 0 2 o - + 0 2 o o o 0 3 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 1 o o o 0 1 o o + 0 0 o + o 1 3 - - - 1 2 o - o 2 3 - o - 