data_CaZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   3.12
_cell_angle_alpha   102.0
_cell_angle_beta   102.0
_cell_angle_gamma   118.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ru
_chemical_formula_sum   'Ca1 Zr2 Ru1'
_cell_volume   84.67
_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  Zr2  1  0.86  0.51  0.43  1.0
  Zr  Zr3  1  0.86  0.49  0.43  1.0
  Ru  Ru1  1  0.98  0.0  0.0  1.0

data_CaZr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.51
_cell_length_c   5.8
_cell_angle_alpha   116.12
_cell_angle_beta   102.0
_cell_angle_gamma   97.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Ru
_chemical_formula_sum   'Ca1 Zr2 Ru1'
_cell_volume   84.67
_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  Zr1  1  0.91  0.49  0.35  1.0
  Zr  Zr2  1  0.94  0.51  0.38  1.0
  Ru  Ru3  1  0.0  0.0  0.98  1.0

Ca Zr Zr Ru