data_ZrSiTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   145.06
_cell_angle_beta   145.06
_cell_angle_gamma   50.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiTc
_chemical_formula_sum   'Zr1 Si1 Tc1'
_cell_volume   49.33
_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  Zr2  1  0.0  0.0  0.43  1.0
  Si  Si0  1  0.0  0.0  0.38  1.0
  Tc  Tc1  1  0.0  0.0  0.48  1.0

data_ZrSiTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   115.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSiTc
_chemical_formula_sum   'Zr2 Si2 Tc2'
_cell_volume   98.65
_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  0.57  1.0
  Tc  Tc1  2  0.0  0.0  0.52  1.0
  Si  Si2  2  0.0  0.0  0.62  1.0

Zr Si Tc
Zr Si Tc 0 1 o o o 0 2 o o o 