data_BaCaZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaZrCo
_chemical_formula_sum   'Ba1 Ca1 Zr1 Co1'
_cell_volume   99.31
_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
  Ba  Ba0  1  0.84  0.84  0.84  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.68  0.68  0.68  1.0
  Co  Co2  1  0.51  0.51  0.51  1.0

data_BaCaZrCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCaZrCo
_chemical_formula_sum   'Ba3 Ca3 Zr3 Co3'
_cell_volume   297.92
_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
  Ba  Ba0  3  0.0  0.0  0.16  1.0
  Ca  Ca1  3  0.0  0.0  -0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.32  1.0
  Co  Co3  3  0.0  0.0  0.49  1.0

Ba Ca Zr Co
BaCaZrCo crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Ca(1), one Zr(1), and three equivalent Co(1) atoms to form distorted BaCaZrCo3 trigonal bipyramids that share corners with six equivalent Ba(1)CaZrCo3 trigonal bipyramids and  a cornercorner with one Co(1)Ba3Zr trigonal pyramid. The Ba(1)-Ca(1) bond length is 2.07 Å. The Ba(1)-Zr(1) bond length is 2.07 Å. All Ba(1)-Co(1) bond lengths are 3.00 Å. Ca(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Zr(1) atoms. All Ca(1)-Zr(1) bond lengths are 3.00 Å. Zr(1) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ca(1), and one Co(1) atom. The Zr(1)-Co(1) bond length is 2.07 Å. Co(1) is bonded to three equivalent Ba(1) and one Zr(1) atom to form distorted CoBa3Zr trigonal pyramids that share  a cornercorner with one Ba(1)CaZrCo3 trigonal bipyramid and corners with six equivalent Co(1)Ba3Zr trigonal pyramids.