data_NbAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   134.51
_cell_angle_beta   134.51
_cell_angle_gamma   66.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Se
_chemical_formula_sum   'Nb1 As2 Se1'
_cell_volume   73.22
_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  Nb2  1  0.04  0.0  0.21  1.0
  As  As0  1  0.0  0.04  0.21  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.41  1.0

data_NbAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   5.27
_cell_angle_alpha   112.75
_cell_angle_beta   112.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Se
_chemical_formula_sum   'Nb1 As2 Se1'
_cell_volume   73.22
_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  0.79  0.0  0.83  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.83  0.04  0.83  1.0
  Se  Se3  1  0.59  0.0  0.59  1.0

Nb As As Se
Nb As As Se 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 