data_NbTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Se
_chemical_formula_sum   'Nb1 Tc2 Se1'
_cell_volume   63.2
_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
  Nb  Nb0  1  0.0  0.0  0.54  1.0
  Tc  Tc2  1  0.87  0.0  0.27  1.0
  Tc  Tc3  1  0.0  0.87  0.27  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_NbTc2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   120.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTc2Se
_chemical_formula_sum   'Nb2 Tc4 Se2'
_cell_volume   126.4
_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
  Nb  Nb0  2  0.0  0.0  0.54  1.0
  Tc  Tc1  4  0.07  0.07  0.4  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

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