data_Ba2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   134.54
_cell_angle_beta   134.54
_cell_angle_gamma   66.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VAs
_chemical_formula_sum   'Ba2 V1 As1'
_cell_volume   127.01
_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  0.0  0.0  0.3  1.0
  Ba  Ba2  1  0.0  0.45  0.65  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.45  0.0  0.65  1.0

data_Ba2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   6.33
_cell_angle_alpha   112.73
_cell_angle_beta   112.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VAs
_chemical_formula_sum   'Ba2 V1 As1'
_cell_volume   127.01
_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  0.2  0.65  0.2  1.0
  Ba  Ba1  1  0.3  0.3  0.3  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.65  0.2  0.2  1.0

Ba Ba V As