data_CaCo2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.23
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Re
_chemical_formula_sum   'Ca1 Co2 Re1'
_cell_volume   63.29
_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
  Co  Co1  1  0.4  0.61  0.21  1.0
  Co  Co2  1  0.4  0.61  0.8  1.0
  Re  Re3  1  0.0  0.0  0.5  1.0

data_CaCo2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.8
_cell_length_b   7.01
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCo2Re
_chemical_formula_sum   'Ca1 Co2 Re1'
_cell_volume   63.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Co  Co1  2  0.4  0.21  0.61  1.0
  Re  Re2  1  0.0  0.5  0.0  1.0

Ca Co Co Re
CaReCo2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent Co(1) and four equivalent Co(2) atoms. There are a spread of Ca(1)-Co(1) bond distances ranging from 2.22-2.97 Å. There are a spread of Ca(1)-Co(2) bond distances ranging from 2.19-2.95 Å. Re(1) is bonded in a 8-coordinate geometry to two equivalent Re(1), three equivalent Co(1), and three equivalent Co(2) atoms. Both Re(1)-Re(1) bond lengths are 2.80 Å. There are a spread of Re(1)-Co(1) bond distances ranging from 2.67-3.08 Å. There are a spread of Re(1)-Co(2) bond distances ranging from 2.67-3.08 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and three equivalent Re(1) atoms. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and three equivalent Re(1) atoms.