data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   149.23
_cell_angle_beta   148.71
_cell_angle_gamma   44.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga1 Cu1 Se2'
_cell_volume   76.72
_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  0.76  0.0  0.53  1.0
  Cu  Cu0  1  0.0  0.0  0.85  1.0
  Se  Se2  1  0.0  0.0  0.35  1.0
  Se  Se3  1  0.0  0.78  0.53  1.0

data_GaCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.57
_cell_length_c   6.62
_cell_angle_alpha   105.64
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga1 Cu1 Se2'
_cell_volume   76.72
_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  0.53  0.77  1.0
  Cu  Cu1  1  0.0  0.85  0.85  1.0
  Se  Se2  1  0.0  0.35  0.35  1.0
  Se  Se3  1  0.22  0.74  0.74  1.0

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