data_Ba2CaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.78
_cell_angle_alpha   100.1
_cell_angle_beta   100.1
_cell_angle_gamma   33.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaZr
_chemical_formula_sum   'Ba2 Ca1 Zr1'
_cell_volume   160.6
_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  0.35  0.0  0.79  1.0
  Ba  Ba1  1  0.08  0.0  0.87  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.72  0.0  0.33  1.0

data_Ba2CaZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   6.62
_cell_length_c   6.78
_cell_angle_alpha   100.1
_cell_angle_beta   90.0
_cell_angle_gamma   106.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaZr
_chemical_formula_sum   'Ba2 Ca1 Zr1'
_cell_volume   160.6
_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  0.0  0.65  0.21  1.0
  Ba  Ba1  1  0.0  0.92  0.13  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.28  0.67  1.0

Ba Ba Ca Zr
Ba Ba Ca Zr 0 1 o o o 0 3 o o + 0 3 o o o 1 2 o o + 1 3 - o + 1 3 - o o 2 3 - o o 3 3 + - o 
Ba2CaZr crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Ba(2) and two equivalent Zr(1) atoms. The Ba(1)-Ba(2) bond length is 1.99 Å. There is one shorter (4.00 Å) and one longer (4.26 Å) Ba(1)-Zr(1) bond length. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ca(1), and one Zr(1) atom. The Ba(2)-Ca(1) bond length is 1.09 Å. The Ba(2)-Zr(1) bond length is 4.00 Å. Ca(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Zr(1) atom. The Ca(1)-Zr(1) bond length is 3.17 Å. Zr(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. Both Zr(1)-Zr(1) bond lengths are 3.80 Å.