data_TcNiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   145.18
_cell_angle_beta   134.31
_cell_angle_gamma   58.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNiP2
_chemical_formula_sum   'Tc1 Ni1 P2'
_cell_volume   51.94
_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
  Tc  Tc3  1  0.51  0.0  0.25  1.0
  Ni  Ni0  1  0.0  0.0  0.78  1.0
  P  P1  1  0.0  0.96  0.25  1.0
  P  P2  1  0.0  0.0  0.29  1.0

data_TcNiP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.92
_cell_length_c   5.04
_cell_angle_alpha   112.85
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNiP2
_chemical_formula_sum   'Tc1 Ni1 P2'
_cell_volume   51.94
_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
  Tc  Tc0  1  0.0  0.25  0.74  1.0
  Ni  Ni1  1  0.0  0.78  0.78  1.0
  P  P2  1  0.0  0.29  0.29  1.0
  P  P3  1  0.04  0.3  0.3  1.0

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