data_NaGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   3.87
_cell_angle_alpha   92.64
_cell_angle_beta   92.64
_cell_angle_gamma   27.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaSe2
_chemical_formula_sum   'Na1 Ga1 Se2'
_cell_volume   95.44
_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
  Na  Na1  1  0.13  0.0  0.36  1.0
  Ga  Ga0  1  0.21  0.0  0.48  1.0
  Se  Se2  1  0.29  0.0  0.63  1.0
  Se  Se3  1  0.44  0.0  0.35  1.0

data_NaGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.87
_cell_length_c   7.32
_cell_angle_alpha   92.64
_cell_angle_beta   103.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaSe2
_chemical_formula_sum   'Na1 Ga1 Se2'
_cell_volume   95.44
_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
  Na  Na0  1  0.0  0.36  0.13  1.0
  Ga  Ga1  1  0.0  0.48  0.21  1.0
  Se  Se2  1  0.0  0.35  0.44  1.0
  Se  Se3  1  0.0  0.63  0.29  1.0

Na Ga Se Se
Na Ga Se Se 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 