data_Ba2VP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   145.2
_cell_angle_beta   135.17
_cell_angle_gamma   57.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VP
_chemical_formula_sum   'Ba2 V1 P1'
_cell_volume   126.98
_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  0.79  1.0
  Ba  Ba1  1  0.04  0.0  0.32  1.0
  V  V3  1  0.0  0.6  0.04  1.0
  P  P2  1  0.0  0.0  0.74  1.0

data_Ba2VP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   5.21
_cell_length_c   6.83
_cell_angle_alpha   112.41
_cell_angle_beta   107.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VP
_chemical_formula_sum   'Ba2 V1 P1'
_cell_volume   126.98
_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  0.21  0.21  0.21  1.0
  Ba  Ba1  1  0.72  0.68  0.72  1.0
  V  V2  1  0.96  0.56  0.56  1.0
  P  P3  1  0.26  0.26  0.26  1.0

Ba Ba V P
Ba Ba V P 0 3 o o o 1 2 o - o 