data_TeAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   8.28
_cell_angle_alpha   102.39
_cell_angle_beta   102.39
_cell_angle_gamma   44.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ru
_chemical_formula_sum   'Te1 As2 Ru1'
_cell_volume   90.82
_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  Te3  1  0.75  0.0  0.03  1.0
  As  As0  1  0.18  0.0  0.27  1.0
  As  As1  1  0.31  0.0  0.79  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TeAs2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.01
_cell_length_c   8.28
_cell_angle_alpha   102.39
_cell_angle_beta   90.0
_cell_angle_gamma   112.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeAs2Ru
_chemical_formula_sum   'Te1 As2 Ru1'
_cell_volume   90.82
_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  0.0  0.25  0.97  1.0
  As  As1  1  0.0  0.69  0.21  1.0
  As  As2  1  0.0  0.82  0.73  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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