data_CaZrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   21.7
_cell_angle_beta   21.7
_cell_angle_gamma   21.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrRu2
_chemical_formula_sum   'Ca1 Zr1 Ru2'
_cell_volume   77.61
_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  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.67  1.0
  Ru  Ru1  1  0.0  0.0  0.15  1.0
  Ru  Ru2  1  0.0  0.0  0.19  1.0

data_CaZrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.26
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrRu2
_chemical_formula_sum   'Ca2 Zr2 Ru4'
_cell_volume   155.23
_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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.33  1.0
  Ru  Ru2  2  0.0  0.0  0.81  1.0
  Ru  Ru3  2  0.0  0.0  0.85  1.0

Ca Zr Ru Ru