data_BaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   143.19
_cell_angle_beta   122.16
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs3
_chemical_formula_sum   'Ba1 As3'
_cell_volume   104.23
_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  Ba3  1  0.0  0.0  0.85  1.0
  As  As0  1  0.87  0.0  0.92  1.0
  As  As1  1  0.0  0.87  0.93  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_BaAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.74
_cell_length_c   5.94
_cell_angle_alpha   118.92
_cell_angle_beta   108.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs3
_chemical_formula_sum   'Ba1 As3'
_cell_volume   104.23
_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  0.15  0.15  0.15  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.07  0.94  0.94  1.0
  As  As3  1  0.96  0.08  0.96  1.0

Ba As As As