data_Na2CaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   5.71
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   94.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaRu
_chemical_formula_sum   'Na2 Ca1 Ru1'
_cell_volume   93.3
_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
  Na  Na1  1  0.51  0.85  0.81  1.0
  Na  Na2  1  0.19  0.85  0.46  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.35  0.0  0.63  1.0

data_Na2CaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.28
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaRu
_chemical_formula_sum   'Na2 Ca1 Ru1'
_cell_volume   93.3
_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
  Na  Na0  1  0.49  0.19  0.15  1.0
  Na  Na1  1  0.81  0.54  0.15  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.65  0.37  0.0  1.0

Na Na Ca Ru