data_BaY2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   4.31
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   108.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2As
_chemical_formula_sum   'Ba1 Y2 As1'
_cell_volume   139.57
_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
  Ba  Ba1  1  0.91  0.0  0.23  1.0
  Y  Y2  1  0.35  0.16  0.27  1.0
  Y  Y3  1  0.48  0.16  0.18  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaY2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   5.01
_cell_length_c   6.81
_cell_angle_alpha   108.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2As
_chemical_formula_sum   'Ba1 Y2 As1'
_cell_volume   139.57
_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
  Ba  Ba0  1  0.0  0.09  0.77  1.0
  Y  Y1  1  0.84  0.52  0.82  1.0
  Y  Y2  1  0.84  0.65  0.73  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba Y Y As
Ba Y Y As 0 3 + o o 1 2 o o o 