data_CaRe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.01
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   91.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2P
_chemical_formula_sum   'Ca1 Re2 P1'
_cell_volume   68.31
_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  0.36  0.0  0.4  1.0
  Re  Re2  1  0.37  0.51  0.63  1.0
  Re  Re3  1  0.35  0.51  0.17  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaRe2P
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   5.01
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   91.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaRe2P
_chemical_formula_sum   'Ca1 Re2 P1'
_cell_volume   68.31
_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  0.36  0.0  0.4  1.0
  Re  Re1  1  0.35  0.5  0.17  1.0
  Re  Re2  1  0.37  0.5  0.63  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Re Re P
Ca Re Re P 0 2 o - o 0 2 o o o 0 3 o o o 0 3 + o o 0 0 + o o 0 1 o - o 0 1 o o o 1 2 o o o 1 2 o o + 1 1 + o o 2 3 o o o 2 3 o + o 2 2 + o o 3 3 + o o 
CaRe2P crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to two equivalent Re(1), two equivalent Re(2), and one P(1) atom. There is one shorter (2.71 Å) and one longer (2.76 Å) Ca(1)-Re(1) bond length. There is one shorter (2.71 Å) and one longer (2.76 Å) Ca(1)-Re(2) bond length. The Ca(1)-P(1) bond length is 2.17 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Re(1), two equivalent Re(2), and two equivalent P(1) atoms. Both Re(1)-Re(1) bond lengths are 2.84 Å. There is one shorter (2.20 Å) and one longer (2.61 Å) Re(1)-Re(2) bond length. There is one shorter (3.24 Å) and one longer (3.28 Å) Re(1)-P(1) bond length. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to two equivalent Ca(1), two equivalent Re(1), two equivalent Re(2), and four equivalent P(1) atoms. Both Re(2)-Re(2) bond lengths are 2.84 Å. There are a spread of Re(2)-P(1) bond distances ranging from 2.79-3.25 Å. P(1) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Re(1), and four equivalent Re(2) atoms.