data_Ca2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   22.19
_cell_angle_beta   22.19
_cell_angle_gamma   22.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuRu
_chemical_formula_sum   'Ca2 Cu1 Ru1'
_cell_volume   89.53
_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
  Ca  Ca0  1  0.0  0.0  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.41  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.08  1.0

data_Ca2CuRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   3.44
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   102.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CuRu
_chemical_formula_sum   'Ca4 Cu2 Ru2'
_cell_volume   179.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.59  1.0
  Ca  Ca1  2  0.0  0.0  0.24  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.92  1.0

Ca Ca Cu Ru
Ca Ca Cu Ru 0 2 o o + 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o o 