data_NbGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   142.76
_cell_angle_beta   112.69
_cell_angle_gamma   79.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaSe2
_chemical_formula_sum   'Nb1 Ga1 Se2'
_cell_volume   83.19
_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  Nb1  1  0.0  0.0  0.11  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.71  0.0  0.19  1.0
  Se  Se3  1  0.0  0.96  0.92  1.0

data_NbGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   67.31
_cell_angle_beta   71.38
_cell_angle_gamma   71.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaSe2
_chemical_formula_sum   'Nb1 Ga1 Se2'
_cell_volume   83.19
_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  0.11  -0.0  0.89  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.48  0.71  0.81  1.0
  Se  Se3  1  0.92  -0.0  0.04  1.0

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