data_Ta2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   32.22
_cell_angle_beta   32.22
_cell_angle_gamma   32.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NiP
_chemical_formula_sum   'Ta2 Ni1 P1'
_cell_volume   62.89
_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  Ta2  1  0.0  0.0  0.41  1.0
  Ta  Ta3  1  0.0  0.0  0.47  1.0
  Ni  Ni0  1  0.0  0.0  0.94  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Ta2NiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   3.49
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2NiP
_chemical_formula_sum   'Ta4 Ni2 P2'
_cell_volume   125.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.53  1.0
  Ta  Ta1  2  0.0  0.0  0.59  1.0
  Ni  Ni2  2  0.0  0.0  0.06  1.0
  P  P3  2  0.0  0.0  0.0  1.0

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