data_Ba2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   5.14
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2As
_chemical_formula_sum   'Ba8 As4'
_cell_volume   461.46
_cell_formula_units_Z   4
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  Ba4  1  0.45  0.29  0.57  1.0
  Ba  Ba5  1  0.94  0.86  0.0  1.0
  Ba  Ba6  1  0.32  0.29  0.86  1.0
  Ba  Ba7  1  0.81  0.86  0.3  1.0
  Ba  Ba8  1  0.24  0.29  0.1  1.0
  Ba  Ba9  1  0.14  0.86  0.67  1.0
  Ba  Ba10  1  0.11  0.29  0.2  1.0
  Ba  Ba11  1  0.01  0.86  0.76  1.0
  As  As0  1  0.9  0.29  0.52  1.0
  As  As1  1  0.23  0.86  0.08  1.0
  As  As2  1  0.03  0.29  0.78  1.0
  As  As3  1  0.36  0.86  0.35  1.0

data_Ba2As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.14
_cell_length_b   8.26
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2As
_chemical_formula_sum   'Ba8 As4'
_cell_volume   461.46
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.29  0.18  0.36  1.0
  Ba  Ba1  2  0.29  0.31  0.07  1.0
  Ba  Ba2  2  0.29  0.39  0.83  1.0
  Ba  Ba3  2  0.29  0.51  0.74  1.0
  As  As4  2  0.29  0.6  0.15  1.0
  As  As5  2  0.29  0.73  0.42  1.0

Ba Ba Ba Ba Ba Ba Ba Ba As As As As
Ba Ba Ba Ba Ba Ba Ba Ba As As As As 0 11 o - o 0 11 o o o 0 5 o - o 0 5 o o o 0 2 o o o 0 8 o o o 1 7 + o - 1 9 + o o 1 3 o o o 2 10 o o o 2 4 o o + 3 11 o o o 3 6 + o o 3 6 + + o 3 8 o o o 3 8 o + o 4 6 o o o 4 9 o - o 4 11 o - o 5 7 o o o 5 8 - + o 5 8 - o o 5 10 o + o 5 11 o o o 6 8 - o o 6 9 o - o 6 11 o o o 6 11 o - o 7 8 - + o 7 10 o + o 8 10 + o o 9 11 o o o 