data_Ca2ReAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.51
_cell_angle_alpha   95.09
_cell_angle_beta   95.09
_cell_angle_gamma   33.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAg
_chemical_formula_sum   'Ca2 Re1 Ag1'
_cell_volume   89.52
_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  Ca1  1  0.06  0.0  0.72  1.0
  Ca  Ca2  1  0.92  0.0  0.77  1.0
  Re  Re3  1  0.49  0.0  0.24  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ca2ReAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.01
_cell_length_c   6.51
_cell_angle_alpha   95.09
_cell_angle_beta   90.0
_cell_angle_gamma   106.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAg
_chemical_formula_sum   'Ca2 Re1 Ag1'
_cell_volume   89.52
_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  0.08  0.23  1.0
  Ca  Ca1  1  0.0  0.94  0.28  1.0
  Re  Re2  1  0.0  0.51  0.76  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Ca Ca Re Ag
Ca2ReAg crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Re(1) atom. The Ca(1)-Ca(2) bond length is 0.81 Å. The Ca(1)-Re(1) bond length is 3.92 Å. In the second Ca site, Ca(2) is bonded in a water-like geometry to one Ca(1), one Re(1), and one Ag(1) atom. The Ca(2)-Re(1) bond length is 3.87 Å. The Ca(2)-Ag(1) bond length is 1.54 Å. Re(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Re(1), and two equivalent Ag(1) atoms. Both Re(1)-Re(1) bond lengths are 2.88 Å. There is one shorter (2.80 Å) and one longer (3.10 Å) Re(1)-Ag(1) bond length. Ag(1) is bonded in a single-bond geometry to one Ca(2) and two equivalent Re(1) atoms.