data_BaCa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   150.01
_cell_angle_beta   131.45
_cell_angle_gamma   58.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Ru
_chemical_formula_sum   'Ba1 Ca2 Ru1'
_cell_volume   137.14
_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  0.27  1.0
  Ca  Ca1  1  0.0  0.95  0.07  1.0
  Ca  Ca2  1  0.86  0.0  0.2  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaCa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.9
_cell_length_c   7.17
_cell_angle_alpha   114.27
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Ru
_chemical_formula_sum   'Ba1 Ca2 Ru1'
_cell_volume   137.14
_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  0.27  0.27  1.0
  Ca  Ca1  1  0.0  0.2  0.35  1.0
  Ca  Ca2  1  0.05  0.12  0.12  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Ca Ca Ru