data_ZrTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.64
_cell_angle_alpha   107.31
_cell_angle_beta   107.31
_cell_angle_gamma   35.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2Se
_chemical_formula_sum   'Zr1 Tc2 Se1'
_cell_volume   67.84
_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  0.23  0.0  0.09  1.0
  Tc  Tc1  1  0.45  0.0  0.22  1.0
  Tc  Tc2  1  0.46  0.0  0.7  1.0
  Se  Se0  1  0.85  0.0  0.01  1.0

data_ZrTc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.64
_cell_length_c   5.17
_cell_angle_alpha   107.31
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTc2Se
_chemical_formula_sum   'Zr1 Tc2 Se1'
_cell_volume   67.84
_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  Zr0  1  0.0  0.09  0.23  1.0
  Tc  Tc1  1  0.0  0.22  0.45  1.0
  Tc  Tc2  1  0.0  0.7  0.46  1.0
  Se  Se3  1  0.0  0.01  0.85  1.0

Zr Tc Tc Se
Zr Tc Tc Se 0 1 o o o 0 2 o o - 0 3 - o o 1 2 o o o 1 2 o o - 2 3 o o + 