data_Ba2YAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   10.31
_cell_angle_alpha   157.58
_cell_angle_beta   156.43
_cell_angle_gamma   32.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YAs
_chemical_formula_sum   'Ba2 Y1 As1'
_cell_volume   166.95
_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  0.0  0.11  0.73  1.0
  Ba  Ba2  1  0.0  0.0  0.16  1.0
  Y  Y3  1  0.0  0.0  0.89  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ba2YAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.21
_cell_length_c   10.31
_cell_angle_alpha   101.79
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YAs
_chemical_formula_sum   'Ba2 Y1 As1'
_cell_volume   166.95
_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  0.16  0.15  1.0
  Ba  Ba1  1  0.89  0.63  0.63  1.0
  Y  Y2  1  0.0  0.89  0.89  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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