data_Te2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.47
_cell_angle_alpha   108.19
_cell_angle_beta   108.19
_cell_angle_gamma   108.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2RuSe
_chemical_formula_sum   'Te2 Ru1 Se1'
_cell_volume   89.1
_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
  Te  Te2  1  0.27  0.01  0.89  1.0
  Te  Te3  1  0.27  0.99  0.89  1.0
  Ru  Ru0  1  0.92  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Te2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   108.03
_cell_angle_beta   108.19
_cell_angle_gamma   108.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2RuSe
_chemical_formula_sum   'Te2 Ru1 Se1'
_cell_volume   89.1
_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
  Te  Te0  1  0.89  0.27  0.99  1.0
  Te  Te1  1  0.89  0.27  0.01  1.0
  Ru  Ru2  1  0.0  0.92  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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