data_Tc2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.66
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiAs
_chemical_formula_sum   'Tc2 Ni1 As1'
_cell_volume   56.01
_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  0.45  0.83  0.01  1.0
  Tc  Tc3  1  0.0  0.0  0.24  1.0
  Ni  Ni1  1  0.0  0.0  0.92  1.0
  As  As0  1  0.45  0.83  0.76  1.0

data_Tc2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.66
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiAs
_chemical_formula_sum   'Tc2 Ni1 As1'
_cell_volume   56.01
_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  0.24  1.0
  Tc  Tc1  1  0.45  0.83  0.01  1.0
  Ni  Ni2  1  0.0  0.0  0.92  1.0
  As  As3  1  0.45  0.83  0.76  1.0

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