data_Tc2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiP
_chemical_formula_sum   'Tc2 Ni1 P1'
_cell_volume   53.54
_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  Tc2  1  0.54  0.0  0.21  1.0
  Tc  Tc3  1  0.0  0.0  0.8  1.0
  Ni  Ni0  1  0.54  0.0  0.63  1.0
  P  P1  1  0.0  0.0  0.04  1.0

data_Tc2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiP
_chemical_formula_sum   'Tc2 Ni1 P1'
_cell_volume   53.54
_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  0.0  0.8  1.0
  Tc  Tc1  1  0.54  0.0  0.21  1.0
  Ni  Ni2  1  0.54  0.0  0.63  1.0
  P  P3  1  0.0  0.0  0.04  1.0

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