data_CaMg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   145.49
_cell_angle_beta   130.08
_cell_angle_gamma   62.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ru
_chemical_formula_sum   'Ca1 Mg2 Ru1'
_cell_volume   85.53
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.47  0.08  1.0
  Mg  Mg2  1  0.73  0.0  0.93  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_CaMg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.93
_cell_length_c   5.84
_cell_angle_alpha   114.96
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ru
_chemical_formula_sum   'Ca1 Mg2 Ru1'
_cell_volume   85.53
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.93  0.2  1.0
  Mg  Mg2  1  0.53  0.61  0.61  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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