data_CaBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.23
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCr2
_chemical_formula_sum   'Ca1 Be1 Cr2'
_cell_volume   59.85
_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  0.26  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.42  0.61  0.56  1.0
  Cr  Cr3  1  0.42  0.61  0.95  1.0

data_CaBeCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.23
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCr2
_chemical_formula_sum   'Ca1 Be1 Cr2'
_cell_volume   59.85
_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  0.26  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.42  0.61  0.56  1.0
  Cr  Cr3  1  0.42  0.61  0.95  1.0

Ca Be Cr Cr
CaBeCr2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Be(1) and four equivalent Cr(1) atoms. The Ca(1)-Be(1) bond length is 1.67 Å. There are a spread of Ca(1)-Cr(1) bond distances ranging from 2.64-3.26 Å. Be(1) is bonded in a 5-coordinate geometry to one Ca(1) and four equivalent Cr(2) atoms. There are a spread of Be(1)-Cr(2) bond distances ranging from 1.76-2.60 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), one Cr(2), and four equivalent Cr(1) atoms. The Cr(1)-Cr(2) bond length is 2.53 Å. There are two shorter (2.85 Å) and two longer (3.23 Å) Cr(1)-Cr(1) bond lengths. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to four equivalent Be(1) and one Cr(1) atom.