data_Ba2YAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   6.0
_cell_angle_alpha   113.7
_cell_angle_beta   113.7
_cell_angle_gamma   31.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YAs
_chemical_formula_sum   'Ba2 Y1 As1'
_cell_volume   159.93
_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  0.09  0.0  0.07  1.0
  Ba  Ba2  1  0.25  0.0  0.39  1.0
  Y  Y3  1  0.84  0.0  0.12  1.0
  As  As0  1  0.38  0.0  0.06  1.0

data_Ba2YAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   6.0
_cell_length_c   7.45
_cell_angle_alpha   113.7
_cell_angle_beta   105.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YAs
_chemical_formula_sum   'Ba2 Y1 As1'
_cell_volume   159.93
_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  0.07  0.09  1.0
  Ba  Ba1  1  0.0  0.39  0.25  1.0
  Y  Y2  1  0.0  0.12  0.84  1.0
  As  As3  1  0.0  0.06  0.38  1.0

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