data_ZrNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   8.31
_cell_angle_alpha   23.39
_cell_angle_beta   23.39
_cell_angle_gamma   23.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Se
_chemical_formula_sum   'Zr1 Nb2 Se1'
_cell_volume   79.4
_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  0.28  1.0
  Nb  Nb0  1  0.0  0.0  0.13  1.0
  Nb  Nb1  1  0.0  0.0  0.99  1.0
  Se  Se2  1  0.0  0.0  0.2  1.0

data_ZrNb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   3.37
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrNb2Se
_chemical_formula_sum   'Zr2 Nb4 Se2'
_cell_volume   158.8
_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  0.72  1.0
  Nb  Nb1  2  -0.0  0.0  0.87  1.0
  Nb  Nb2  2  0.0  0.0  0.01  1.0
  Se  Se3  2  -0.0  0.0  0.8  1.0

Zr Nb Nb Se
Zr Nb Nb Se 0 3 o o o 1 3 o o o 1 2 o o - 