data_GaRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   32.86
_cell_angle_beta   32.86
_cell_angle_gamma   32.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRuSe2
_chemical_formula_sum   'Ga1 Ru1 Se2'
_cell_volume   79.74
_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
  Ru  Ru1  1  0.0  0.0  0.54  1.0
  Se  Se2  1  0.0  0.0  0.62  1.0
  Se  Se3  1  0.0  0.0  0.46  1.0

data_GaRuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   3.81
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   109.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaRuSe2
_chemical_formula_sum   'Ga2 Ru2 Se4'
_cell_volume   159.49
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.46  1.0
  Se  Se2  2  -0.0  0.0  0.54  1.0
  Se  Se3  2  0.0  0.0  0.38  1.0

Ga Ru Se Se