data_BaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   12.77
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   127.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2
_chemical_formula_sum   'Ba6 As12'
_cell_volume   553.95
_cell_formula_units_Z   6
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  0.02  0.91  0.33  1.0
  Ba  Ba1  1  0.54  0.87  0.08  1.0
  Ba  Ba2  1  0.7  0.05  0.94  1.0
  Ba  Ba3  1  0.18  0.73  0.18  1.0
  Ba  Ba4  1  0.72  0.42  0.62  1.0
  Ba  Ba5  1  0.2  0.36  0.87  1.0
  As  As6  1  0.39  0.41  0.03  1.0
  As  As7  1  0.87  0.36  0.27  1.0
  As  As8  1  0.07  0.79  0.37  1.0
  As  As9  1  0.55  0.98  0.62  1.0
  As  As10  1  0.59  0.39  0.26  1.0
  As  As11  1  0.11  0.38  0.01  1.0
  As  As12  1  0.66  0.58  0.43  1.0
  As  As13  1  0.18  0.2  0.19  1.0
  As  As14  1  0.96  0.83  0.01  1.0
  As  As15  1  0.45  0.94  0.25  1.0
  As  As16  1  0.17  0.75  0.86  1.0
  As  As17  1  0.69  0.02  0.62  1.0

data_BaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2
_chemical_formula_sum   'Ba6 As12'
_cell_volume   553.95
_cell_formula_units_Z   6
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  0.01  0.18  0.73  1.0
  Ba  Ba1  1  0.24  0.94  0.05  1.0
  Ba  Ba2  1  0.3  0.33  0.91  1.0
  Ba  Ba3  1  0.54  0.08  0.87  1.0
  Ba  Ba4  1  0.67  0.87  0.36  1.0
  Ba  Ba5  1  0.9  0.62  0.42  1.0
  As  As6  1  0.01  0.19  0.2  1.0
  As  As7  1  0.04  0.01  0.83  1.0
  As  As8  1  0.07  0.62  0.98  1.0
  As  As9  1  0.31  0.37  0.79  1.0
  As  As10  1  0.39  0.27  0.36  1.0
  As  As11  1  0.63  0.03  0.41  1.0
  As  As12  1  0.67  0.26  0.39  1.0
  As  As13  1  0.69  0.86  0.75  1.0
  As  As14  1  0.78  0.43  0.58  1.0
  As  As15  1  0.8  0.25  0.94  1.0
  As  As16  1  0.91  0.01  0.38  1.0
  As  As17  1  0.93  0.62  0.02  1.0

Ba Ba Ba Ba Ba Ba As As As As As As As As As As As As
Ba Ba Ba Ba Ba Ba As As As As As As As As As As As As 0 8 o o o 0 1 - o o 1 16 o o - 1 15 o o o 2 17 o o o 2 9 o - o 2 13 + o + 3 14 - o o 3 16 o o - 4 10 o o o 4 12 o o o 4 11 + o + 4 5 + o o 5 6 o o + 5 11 o o + 5 13 o o + 6 10 o o o 6 11 o o o 7 10 o o o 7 13 + o o 9 17 o + o 10 12 o o o 10 13 o o o 11 13 o o o 14 16 + o - 