data_Ba2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.51
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VAs
_chemical_formula_sum   'Ba2 V1 As1'
_cell_volume   127.57
_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  0.36  0.0  0.56  1.0
  Ba  Ba2  1  0.97  0.26  0.15  1.0
  V  V3  1  0.17  0.0  0.88  1.0
  As  As0  1  0.15  0.26  0.73  1.0

data_Ba2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.55
_cell_length_c   6.48
_cell_angle_alpha   106.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VAs
_chemical_formula_sum   'Ba2 V1 As1'
_cell_volume   127.57
_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  0.64  0.44  1.0
  Ba  Ba1  1  0.74  0.03  0.85  1.0
  V  V2  1  0.0  0.83  0.12  1.0
  As  As3  1  0.74  0.85  0.27  1.0

Ba Ba V As
Ba Ba V As 0 3 o o o 0 1 - o o 1 2 + o - 1 3 + o - 2 3 o o o 