data_LiTaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   138.7
_cell_angle_beta   138.7
_cell_angle_gamma   59.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaP2
_chemical_formula_sum   'Li1 Ta1 P2'
_cell_volume   56.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.79  0.21  1.0
  P  P1  1  0.79  0.0  0.21  1.0
  P  P2  1  0.0  0.0  0.41  1.0

data_LiTaP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   5.09
_cell_angle_alpha   110.65
_cell_angle_beta   110.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaP2
_chemical_formula_sum   'Li1 Ta1 P2'
_cell_volume   56.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.59  0.79  0.59  1.0
  P  P2  1  0.59  0.0  0.59  1.0
  P  P3  1  0.79  0.0  0.59  1.0

Li Ta P P
Li Ta P P 0 2 - o o 0 1 o - o 0 3 o o o 1 3 o + o 2 3 + o o 