data_BaCo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   4.24
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Ru
_chemical_formula_sum   'Ba1 Co2 Ru1'
_cell_volume   85.45
_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  0.1  0.0  0.93  1.0
  Co  Co1  1  0.69  0.12  0.15  1.0
  Co  Co2  1  0.52  0.12  0.71  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaCo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.24
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Ru
_chemical_formula_sum   'Ba1 Co2 Ru1'
_cell_volume   85.45
_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  0.1  0.0  0.93  1.0
  Co  Co1  1  0.52  0.12  0.71  1.0
  Co  Co2  1  0.69  0.12  0.15  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Co Co Ru