data_ZrTcNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   17.7
_cell_angle_beta   17.7
_cell_angle_gamma   17.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcNi2
_chemical_formula_sum   'Zr1 Tc1 Ni2'
_cell_volume   58.99
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.0  0.3  1.0
  Ni  Ni0  1  0.0  0.0  0.49  1.0
  Ni  Ni1  1  0.0  0.0  0.11  1.0

data_ZrTcNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   100.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTcNi2
_chemical_formula_sum   'Zr2 Tc2 Ni4'
_cell_volume   117.98
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  -0.0  0.0  0.7  1.0
  Ni  Ni2  2  -0.0  0.0  0.51  1.0
  Ni  Ni3  2  -0.0  0.0  0.89  1.0

Zr Tc Ni Ni
Zr Tc Ni Ni 0 3 o o o 1 3 o o o 1 2 o o o 