data_BaRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.27
_cell_angle_alpha   106.37
_cell_angle_beta   106.37
_cell_angle_gamma   114.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Se
_chemical_formula_sum   'Ba1 Ru2 Se1'
_cell_volume   81.31
_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
  Ba  Ba0  1  0.07  0.0  0.0  1.0
  Ru  Ru1  1  0.54  0.37  0.0  1.0
  Ru  Ru2  1  0.54  0.63  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.25
_cell_length_c   5.64
_cell_angle_alpha   117.44
_cell_angle_beta   106.37
_cell_angle_gamma   91.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Se
_chemical_formula_sum   'Ba1 Ru2 Se1'
_cell_volume   81.31
_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
  Ba  Ba0  1  0.0  0.0  0.07  1.0
  Ru  Ru1  1  0.37  0.37  0.9  1.0
  Ru  Ru2  1  0.63  0.63  0.17  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ba Ru Ru Se
Ba Ru Ru Se 0 3 o o o 1 2 o o o 