data_Ca2ZrV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   130.94
_cell_angle_beta   130.94
_cell_angle_gamma   71.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrV
_chemical_formula_sum   'Ca2 Zr1 V1'
_cell_volume   98.84
_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
  Ca  Ca1  1  0.33  0.0  0.27  1.0
  Zr  Zr3  1  0.0  0.33  0.27  1.0
  V  V2  1  0.0  0.0  0.55  1.0

data_Ca2ZrV
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.62
_cell_angle_alpha   114.53
_cell_angle_beta   114.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrV
_chemical_formula_sum   'Ca2 Zr1 V1'
_cell_volume   98.84
_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
  Ca  Ca1  1  0.73  0.0  0.06  1.0
  Zr  Zr2  1  0.06  0.33  0.06  1.0
  V  V3  1  0.45  0.0  0.45  1.0

Ca Ca Zr V
Ca Ca Zr V 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o o - 1 3 + o o 1 3 o o o 1 3 o o - 2 3 o o o 2 3 o o - 2 3 o + o 
Ca2ZrV crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ca(2), one Zr(1), and two equivalent V(1) atoms. The Ca(1)-Ca(2) bond length is 1.44 Å. The Ca(1)-Zr(1) bond length is 1.44 Å. There is one shorter (2.55 Å) and one longer (3.06 Å) Ca(1)-V(1) bond length. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. There are a spread of Ca(2)-V(1) bond distances ranging from 2.98-3.19 Å. Zr(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent V(1) atoms. There are a spread of Zr(1)-V(1) bond distances ranging from 2.98-3.19 Å. V(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and three equivalent Zr(1) atoms.