data_BaRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   139.31
_cell_angle_beta   139.31
_cell_angle_gamma   58.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuSe2
_chemical_formula_sum   'Ba1 Ru1 Se2'
_cell_volume   102.61
_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  0.17  0.0  0.72  1.0
  Ru  Ru1  1  0.0  0.0  0.44  1.0
  Se  Se2  1  0.0  0.17  0.72  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.25
_cell_angle_alpha   110.35
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuSe2
_chemical_formula_sum   'Ba1 Ru1 Se2'
_cell_volume   102.61
_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  0.28  0.0  0.45  1.0
  Ru  Ru1  1  0.56  0.0  0.56  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.45  0.17  0.45  1.0

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