data_GaAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.86
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAuSe2
_chemical_formula_sum   'Ga1 Au1 Se2'
_cell_volume   83.12
_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
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.79  1.0
  Se  Se2  1  0.42  0.93  0.94  1.0
  Se  Se3  1  0.42  0.93  0.65  1.0

data_GaAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.86
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAuSe2
_chemical_formula_sum   'Ga1 Au1 Se2'
_cell_volume   83.12
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.79  1.0
  Se  Se2  1  0.42  0.93  0.65  1.0
  Se  Se3  1  0.42  0.93  0.94  1.0

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