data_Ca2MgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   147.24
_cell_angle_beta   130.79
_cell_angle_gamma   60.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRu
_chemical_formula_sum   'Ca2 Mg1 Ru1'
_cell_volume   100.49
_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  0.9  1.0
  Ca  Ca1  1  0.0  0.61  0.76  1.0
  Mg  Mg2  1  0.0  0.0  0.63  1.0
  Ru  Ru3  1  0.77  0.0  0.57  1.0

data_Ca2MgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.23
_cell_length_c   6.28
_cell_angle_alpha   114.6
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRu
_chemical_formula_sum   'Ca2 Mg1 Ru1'
_cell_volume   100.49
_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  0.9  0.9  1.0
  Ca  Ca1  1  0.39  0.14  0.14  1.0
  Mg  Mg2  1  0.0  0.63  0.63  1.0
  Ru  Ru3  1  0.0  0.57  0.8  1.0

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