data_Ba3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.26
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3As
_chemical_formula_sum   'Ba3 As1'
_cell_volume   198.39
_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  0.51  0.0  0.8  1.0
  Ba  Ba2  1  0.51  0.63  0.74  1.0
  Ba  Ba3  1  0.0  0.63  0.41  1.0
  As  As0  1  0.0  0.0  0.57  1.0

data_Ba3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.26
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3As
_chemical_formula_sum   'Ba3 As1'
_cell_volume   198.39
_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  0.63  0.41  1.0
  Ba  Ba1  1  0.51  0.0  0.8  1.0
  Ba  Ba2  1  0.51  0.63  0.74  1.0
  As  As3  1  0.0  0.0  0.57  1.0

Ba Ba Ba As