data_GaCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga1 Cu1 Se2'
_cell_volume   75.02
_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  0.89  0.89  0.63  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.89  0.89  0.0  1.0

data_GaCuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaCuSe2
_chemical_formula_sum   'Ga2 Cu2 Se4'
_cell_volume   150.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.39  0.5  0.63  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.63  1.0
  Se  Se3  2  0.39  0.5  -0.0  1.0

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