data_BaTiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiP2
_chemical_formula_sum   'Ba1 Ti1 P2'
_cell_volume   83.54
_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  0.49  0.0  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  P  P1  1  0.99  0.75  0.67  1.0
  P  P2  1  0.47  0.75  0.19  1.0

data_BaTiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   98.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiP2
_chemical_formula_sum   'Ba1 Ti1 P2'
_cell_volume   83.54
_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  0.49  0.0  0.43  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.47  0.75  0.19  1.0
  P  P3  1  0.99  0.75  0.67  1.0

Ba Ti P P