data_TaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   8.43
_cell_angle_alpha   20.51
_cell_angle_beta   20.51
_cell_angle_gamma   20.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu2Se
_chemical_formula_sum   'Ta1 Ru2 Se1'
_cell_volume   64.4
_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
  Ta  Ta3  1  0.0  0.0  0.38  1.0
  Ru  Ru0  1  0.0  0.0  0.2  1.0
  Ru  Ru1  1  0.0  0.0  0.55  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaRu2Se
_chemical_formula_sum   'Ta2 Ru4 Se2'
_cell_volume   128.8
_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
  Ta  Ta0  2  0.0  0.0  0.62  1.0
  Ru  Ru1  2  0.0  0.0  0.45  1.0
  Ru  Ru2  2  0.0  0.0  0.8  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Ta Ru Ru Se