data_TaNi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   32.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2P
_chemical_formula_sum   'Ta1 Ni2 P1'
_cell_volume   52.09
_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  0.78  0.0  0.01  1.0
  Ni  Ni0  1  0.0  0.0  0.39  1.0
  Ni  Ni1  1  0.78  0.0  0.6  1.0
  P  P2  1  0.0  0.0  0.83  1.0

data_TaNi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.56
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2P
_chemical_formula_sum   'Ta1 Ni2 P1'
_cell_volume   52.09
_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  0.99  0.78  0.99  1.0
  Ni  Ni1  1  0.4  0.78  0.4  1.0
  Ni  Ni2  1  0.61  0.0  0.61  1.0
  P  P3  1  0.17  0.0  0.17  1.0

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