data_CaMoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   149.96
_cell_angle_beta   144.93
_cell_angle_gamma   46.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoRu
_chemical_formula_sum   'Ca1 Mo1 Ru1'
_cell_volume   63.79
_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  0.11  1.0
  Mo  Mo1  1  0.0  0.0  0.98  1.0
  Ru  Ru2  1  0.0  0.0  0.15  1.0

data_CaMoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.65
_cell_length_c   6.06
_cell_angle_alpha   107.54
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoRu
_chemical_formula_sum   'Ca1 Mo1 Ru1'
_cell_volume   63.79
_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  0.89  0.89  0.89  1.0
  Mo  Mo1  1  0.02  0.02  0.02  1.0
  Ru  Ru2  1  0.85  0.85  0.85  1.0

Ca Mo Ru