data_CaZrCrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCrMo
_chemical_formula_sum   'Ca1 Zr1 Cr1 Mo1'
_cell_volume   81.01
_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
  Zr  Zr3  1  0.43  0.43  0.43  1.0
  Cr  Cr1  1  0.72  0.72  0.72  1.0
  Mo  Mo2  1  0.15  0.15  0.15  1.0

data_CaZrCrMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZrCrMo
_chemical_formula_sum   'Ca3 Zr3 Cr3 Mo3'
_cell_volume   243.04
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.57  1.0
  Cr  Cr2  3  0.0  0.0  0.28  1.0
  Mo  Mo3  3  0.0  0.0  0.85  1.0

Ca Zr Cr Mo
Ca Zr Cr Mo 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
CaZrMoCr crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to three equivalent Zr(1), one Mo(1), and four equivalent Cr(1) atoms. All Ca(1)-Zr(1) bond lengths are 3.05 Å. The Ca(1)-Mo(1) bond length is 1.80 Å. There are three shorter (2.87 Å) and one longer (3.36 Å) Ca(1)-Cr(1) bond length. Zr(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Mo(1), and four equivalent Cr(1) atoms. There are three shorter (2.87 Å) and one longer (3.36 Å) Zr(1)-Mo(1) bond length. There are three shorter (2.87 Å) and one longer (3.36 Å) Zr(1)-Cr(1) bond length. Mo(1) is bonded in a single-bond geometry to one Ca(1), four equivalent Zr(1), and three equivalent Cr(1) atoms. All Mo(1)-Cr(1) bond lengths are 3.05 Å. Cr(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent Zr(1), and three equivalent Mo(1) atoms.