data_SrCa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Hf
_chemical_formula_sum   'Sr1 Ca2 Hf1'
_cell_volume   146.64
_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  Sr3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.64  0.63  1.0
  Ca  Ca1  1  0.64  0.0  0.63  1.0
  Hf  Hf2  1  0.64  0.64  0.0  1.0

data_SrCa2Hf
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCa2Hf
_chemical_formula_sum   'Sr2 Ca4 Hf2'
_cell_volume   293.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  4  0.32  0.32  0.63  1.0
  Hf  Hf2  2  0.14  0.5  -0.0  1.0

Sr Ca Ca Hf
Sr Ca Ca Hf 0 3 - - o 0 2 - o - 0 1 o - - 1 2 - + o 1 3 - o + 2 3 o - + 
SrCa2Hf crystallizes in the monoclinic Cm space group. Sr(1) is bonded in a 3-coordinate geometry to six equivalent Ca(1) and one Hf(1) atom. There are a spread of Sr(1)-Ca(1) bond distances ranging from 2.72-3.89 Å. The Sr(1)-Hf(1) bond length is 2.70 Å. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Sr(1), three equivalent Ca(1), and three equivalent Hf(1) atoms. There is one shorter (2.70 Å) and two longer (3.87 Å) Ca(1)-Ca(1) bond lengths. There are a spread of Ca(1)-Hf(1) bond distances ranging from 2.72-3.89 Å. Hf(1) is bonded in a 3-coordinate geometry to one Sr(1) and six equivalent Ca(1) atoms.