data_TaNiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   5.71
_cell_angle_alpha   103.17
_cell_angle_beta   103.17
_cell_angle_gamma   55.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiP2
_chemical_formula_sum   'Ta1 Ni1 P2'
_cell_volume   58.99
_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
  Ta  Ta3  1  0.45  0.0  0.76  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.44  0.0  0.3  1.0
  P  P2  1  0.46  0.0  0.22  1.0

data_TaNiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.6
_cell_length_c   5.71
_cell_angle_alpha   103.17
_cell_angle_beta   90.0
_cell_angle_gamma   117.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiP2
_chemical_formula_sum   'Ta1 Ni1 P2'
_cell_volume   58.99
_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
  Ta  Ta0  1  0.0  0.55  0.24  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.54  0.78  1.0
  P  P3  1  0.0  0.56  0.7  1.0

Ta Ni P P
Ta Ni P P 0 2 o o o 0 1 o o + 0 1 + o + 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 