data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga1 Cu1 Se2'
_cell_volume   76.44
_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
  Ga  Ga1  1  0.82  0.0  0.7  1.0
  Cu  Cu0  1  0.0  0.0  0.54  1.0
  Se  Se2  1  0.0  0.0  0.41  1.0
  Se  Se3  1  0.82  0.0  0.36  1.0

data_GaCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga1 Cu1 Se2'
_cell_volume   76.44
_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
  Ga  Ga0  1  0.82  0.0  0.7  1.0
  Cu  Cu1  1  0.0  0.0  0.54  1.0
  Se  Se2  1  0.0  0.0  0.41  1.0
  Se  Se3  1  0.82  0.0  0.36  1.0

Ga Cu Se Se
Ga Cu Se Se 0 1 + o o 1 2 o o o 2 3 - o o 