data_KCaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   154.54
_cell_angle_beta   142.86
_cell_angle_gamma   45.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaRu
_chemical_formula_sum   'K1 Ca1 Ru1'
_cell_volume   88.97
_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
  K  K1  1  0.0  0.0  0.82  1.0
  Ca  Ca0  1  0.0  0.0  0.26  1.0
  Ru  Ru2  1  0.0  0.0  0.76  1.0

data_KCaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.46
_cell_length_c   7.01
_cell_angle_alpha   108.57
_cell_angle_beta   102.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaRu
_chemical_formula_sum   'K1 Ca1 Ru1'
_cell_volume   88.97
_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
  K  K0  1  0.18  0.18  0.18  1.0
  Ca  Ca1  1  0.74  0.74  0.74  1.0
  Ru  Ru2  1  0.24  0.24  0.24  1.0

K Ca Ru