data_Ba3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3As
_chemical_formula_sum   'Ba12 As4'
_cell_volume   625.48
_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  0.07  0.34  0.08  1.0
  Ba  Ba5  1  0.07  0.34  0.0  1.0
  Ba  Ba6  1  0.93  0.34  0.08  1.0
  Ba  Ba7  1  0.85  0.0  0.08  1.0
  Ba  Ba8  1  0.85  0.0  0.0  1.0
  Ba  Ba9  1  0.93  0.34  0.0  1.0
  Ba  Ba10  1  0.07  0.64  0.11  1.0
  Ba  Ba11  1  0.79  0.03  0.04  1.0
  Ba  Ba12  1  0.93  0.64  0.11  1.0
  Ba  Ba13  1  0.0  0.07  0.11  1.0
  Ba  Ba14  1  0.85  0.61  0.04  1.0
  Ba  Ba15  1  0.92  0.03  0.04  1.0
  As  As0  1  0.0  0.0  0.08  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.85  0.23  0.11  1.0
  As  As3  1  0.0  0.45  0.04  1.0

data_Ba3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3As
_chemical_formula_sum   'Ba12 As4'
_cell_volume   625.48
_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  Ba0  1  0.0  0.07  0.11  1.0
  Ba  Ba1  1  0.07  0.64  0.11  1.0
  Ba  Ba2  1  0.07  0.34  0.0  1.0
  Ba  Ba3  1  0.07  0.34  0.08  1.0
  Ba  Ba4  1  0.79  0.03  0.04  1.0
  Ba  Ba5  1  0.85  0.0  0.0  1.0
  Ba  Ba6  1  0.85  0.0  0.08  1.0
  Ba  Ba7  1  0.85  0.61  0.04  1.0
  Ba  Ba8  1  0.92  0.03  0.04  1.0
  Ba  Ba9  1  0.93  0.34  0.0  1.0
  Ba  Ba10  1  0.93  0.34  0.08  1.0
  Ba  Ba11  1  0.93  0.64  0.11  1.0
  As  As12  1  0.0  0.0  0.0  1.0
  As  As13  1  0.0  0.0  0.08  1.0
  As  As14  1  0.0  0.45  0.04  1.0
  As  As15  1  0.85  0.23  0.11  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba As As As As