data_YGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGa2Se
_chemical_formula_sum   'Y1 Ga2 Se1'
_cell_volume   94.01
_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
  Y  Y3  1  0.94  0.94  0.34  1.0
  Ga  Ga0  1  0.0  0.0  0.2  1.0
  Ga  Ga1  1  0.94  0.94  0.18  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0

data_YGa2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YGa2Se
_chemical_formula_sum   'Y2 Ga4 Se2'
_cell_volume   188.02
_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
  Y  Y0  2  0.44  0.5  0.34  1.0
  Ga  Ga1  2  0.0  0.0  0.2  1.0
  Ga  Ga2  2  0.44  0.5  0.18  1.0
  Se  Se3  2  0.0  0.0  0.63  1.0

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