data_GaTe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.98
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   99.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTe2Ru
_chemical_formula_sum   'Ga1 Te2 Ru1'
_cell_volume   97.4
_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
  Te  Te2  1  0.5  0.99  0.65  1.0
  Te  Te3  1  0.29  0.99  0.24  1.0
  Ru  Ru1  1  0.34  0.0  0.94  1.0

data_GaTe2Ru
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   3.98
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   99.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   GaTe2Ru
_chemical_formula_sum   'Ga1 Te2 Ru1'
_cell_volume   97.4
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Te  Te1  1  0.29  0.0  0.24  1.0
  Te  Te2  1  0.5  0.0  0.65  1.0
  Ru  Ru3  1  0.34  0.0  0.94  1.0

Ga Te Te Ru
Ga Te Te Ru 0 3 o o - 0 1 - - - 0 2 o - o 1 2 o o o 1 3 o + o 1 3 + + o 1 1 + o o 