data_SrCa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   4.94
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Zr
_chemical_formula_sum   'Sr1 Ca2 Zr1'
_cell_volume   149.08
_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
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.86  0.47  0.78  1.0
  Ca  Ca1  1  0.86  0.47  0.33  1.0
  Zr  Zr3  1  0.0  0.0  0.05  1.0

data_SrCa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.94
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Zr
_chemical_formula_sum   'Sr1 Ca2 Zr1'
_cell_volume   149.08
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.86  0.47  0.33  1.0
  Ca  Ca2  1  0.86  0.47  0.78  1.0
  Zr  Zr3  1  0.0  0.0  0.05  1.0

Sr Ca Ca Zr
SrCa2Zr crystallizes in the triclinic P1 space group. Sr(1) is bonded in a single-bond geometry to two equivalent Ca(1) and one Zr(1) atom. There is one shorter (2.99 Å) and one longer (3.23 Å) Sr(1)-Ca(1) bond length. The Sr(1)-Zr(1) bond length is 0.42 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(2), and two equivalent Ca(1) atoms. The Ca(1)-Ca(2) bond length is 3.64 Å. Both Ca(1)-Ca(1) bond lengths are 3.73 Å. In the second Ca site, Ca(2) is bonded in a distorted L-shaped geometry to one Ca(1), two equivalent Ca(2), and two equivalent Zr(1) atoms. Both Ca(2)-Ca(2) bond lengths are 3.73 Å. There is one shorter (3.26 Å) and one longer (3.48 Å) Ca(2)-Zr(1) bond length. Zr(1) is bonded in a single-bond geometry to one Sr(1) and two equivalent Ca(2) atoms.