data_BaV2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   129.65
_cell_angle_beta   111.75
_cell_angle_gamma   89.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2As
_chemical_formula_sum   'Ba1 V2 As1'
_cell_volume   97.81
_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  0.72  1.0
  V  V2  1  0.0  0.94  0.7  1.0
  V  V3  1  0.23  0.0  0.02  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaV2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   68.25
_cell_angle_beta   64.82
_cell_angle_gamma   64.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV2As
_chemical_formula_sum   'Ba1 V2 As1'
_cell_volume   97.81
_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  0.0  0.72  1.0
  V  V1  1  0.0  0.77  0.02  1.0
  V  V2  1  0.94  0.0  0.76  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba V V As