data_CaGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.54
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2Ru
_chemical_formula_sum   'Ca1 Ge2 Ru1'
_cell_volume   77.05
_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  0.14  0.0  0.92  1.0
  Ge  Ge1  1  0.02  0.27  0.14  1.0
  Ge  Ge2  1  0.19  0.0  0.45  1.0
  Ru  Ru3  1  0.42  0.27  0.11  1.0

data_CaGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.54
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2Ru
_chemical_formula_sum   'Ca1 Ge2 Ru1'
_cell_volume   77.05
_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  0.14  0.0  0.92  1.0
  Ge  Ge1  1  0.02  0.27  0.14  1.0
  Ge  Ge2  1  0.19  0.0  0.45  1.0
  Ru  Ru3  1  0.42  0.27  0.11  1.0

Ca Ge Ge Ru