data_CaHfZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   146.67
_cell_angle_beta   146.67
_cell_angle_gamma   47.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfZr
_chemical_formula_sum   'Ca1 Hf1 Zr1'
_cell_volume   83.65
_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  0.92  1.0
  Hf  Hf1  1  0.0  0.0  0.64  1.0
  Zr  Zr2  1  0.0  0.0  0.31  1.0

data_CaHfZr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHfZr
_chemical_formula_sum   'Ca2 Hf2 Zr2'
_cell_volume   167.29
_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  0.08  1.0
  Hf  Hf1  2  0.0  0.0  0.36  1.0
  Zr  Zr2  2  0.0  0.0  0.69  1.0

Ca Hf Zr