data_CaCr2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   121.56
_cell_angle_beta   121.56
_cell_angle_gamma   87.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ag
_chemical_formula_sum   'Ca1 Cr2 Ag1'
_cell_volume   79.8
_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  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.38  0.0  0.76  1.0
  Cr  Cr3  1  0.0  0.0  0.53  1.0
  Ag  Ag0  1  0.0  0.38  0.76  1.0

data_CaCr2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.87
_cell_angle_alpha   119.22
_cell_angle_beta   119.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Ag
_chemical_formula_sum   'Ca1 Cr2 Ag1'
_cell_volume   79.8
_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
  Cr  Cr1  1  0.24  0.0  0.62  1.0
  Cr  Cr2  1  0.47  0.0  0.47  1.0
  Ag  Ag3  1  0.62  0.38  0.62  1.0

Ca Cr Cr Ag
Ca Cr Cr Ag 0 3 o o - 0 3 o - - 0 1 - o - 0 1 o o - 0 2 o o - 0 2 o o o 1 2 o o o 2 3 o o o 
CaCr2Ag crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and two equivalent Ag(1) atoms. There is one shorter (2.62 Å) and one longer (2.64 Å) Ca(1)-Cr(1) bond length. There is one shorter (2.31 Å) and one longer (2.56 Å) Ca(1)-Cr(2) bond length. There is one shorter (2.62 Å) and one longer (2.64 Å) Ca(1)-Ag(1) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 1.58 Å. In the second Cr site, Cr(2) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one Cr(1), and one Ag(1) atom. The Cr(2)-Ag(1) bond length is 1.58 Å. Ag(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Cr(2) atom.