data_Ca2MgRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   6.19
_cell_angle_alpha   95.63
_cell_angle_beta   95.63
_cell_angle_gamma   32.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRe
_chemical_formula_sum   'Ca2 Mg1 Re1'
_cell_volume   94.55
_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  0.58  0.0  0.68  1.0
  Ca  Ca1  1  0.99  0.0  0.48  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.78  0.0  0.08  1.0

data_Ca2MgRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.32
_cell_length_c   6.19
_cell_angle_alpha   95.63
_cell_angle_beta   90.0
_cell_angle_gamma   106.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRe
_chemical_formula_sum   'Ca2 Mg1 Re1'
_cell_volume   94.55
_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  0.01  0.52  1.0
  Ca  Ca1  1  0.0  0.42  0.32  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.22  0.92  1.0

Ca Ca Mg Re
Ca Ca Mg Re 0 1 - o o 0 1 o o o 0 0 + - o 0 2 + o + 0 3 o o + 1 3 o o o 1 1 + - o 1 2 + o o 1 2 + o + 2 3 - o o 
Ca2MgRe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2MgRe cluster. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Re(1) atom. The Ca(1)-Re(1) bond length is 2.62 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Re(1) atom. The Ca(2)-Re(1) bond length is 2.62 Å. Mg(1) is bonded in a single-bond geometry to one Re(1) atom. The Mg(1)-Re(1) bond length is 1.30 Å. Re(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Mg(1) atom.