data_CaMg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   121.05
_cell_angle_beta   121.05
_cell_angle_gamma   88.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ru
_chemical_formula_sum   'Ca1 Mg2 Ru1'
_cell_volume   81.29
_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  0.51  1.0
  Mg  Mg1  1  0.0  0.41  0.76  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.41  0.0  0.76  1.0

data_CaMg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.89
_cell_angle_alpha   119.47
_cell_angle_beta   119.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ru
_chemical_formula_sum   'Ca1 Mg2 Ru1'
_cell_volume   81.29
_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  0.49  0.0  0.49  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.65  0.41  0.65  1.0
  Ru  Ru3  1  0.24  0.0  0.65  1.0

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