data_CaHf2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12
_cell_length_b   11.12
_cell_length_c   11.12
_cell_angle_alpha   16.87
_cell_angle_beta   16.87
_cell_angle_gamma   16.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Zr
_chemical_formula_sum   'Ca1 Hf2 Zr1'
_cell_volume   101.13
_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
  Hf  Hf1  1  0.0  0.0  0.98  1.0
  Hf  Hf2  1  0.0  0.0  0.91  1.0
  Zr  Zr3  1  0.0  0.0  0.45  1.0

data_CaHf2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   99.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Zr
_chemical_formula_sum   'Ca2 Hf4 Zr2'
_cell_volume   202.26
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.02  1.0
  Hf  Hf2  2  0.0  0.0  0.09  1.0
  Zr  Zr3  2  0.0  0.0  0.55  1.0

Ca Hf Hf Zr
Ca Hf Hf Zr 0 1 o o - 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 