data_Ba2TaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   133.43
_cell_angle_beta   133.43
_cell_angle_gamma   67.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaP
_chemical_formula_sum   'Ba2 Ta1 P1'
_cell_volume   114.99
_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  0.02  1.0
  Ba  Ba1  1  0.0  0.39  0.51  1.0
  Ta  Ta3  1  0.39  0.0  0.51  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ba2TaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.05
_cell_angle_alpha   113.29
_cell_angle_beta   113.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaP
_chemical_formula_sum   'Ba2 Ta1 P1'
_cell_volume   114.99
_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  0.88  0.39  0.88  1.0
  Ba  Ba1  1  0.98  0.0  0.98  1.0
  Ta  Ta2  1  0.49  0.0  0.88  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Ba Ta P