data_Ca2HfTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   145.28
_cell_angle_beta   131.84
_cell_angle_gamma   60.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfTe
_chemical_formula_sum   'Ca2 Hf1 Te1'
_cell_volume   112.15
_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  0.63  0.02  1.0
  Ca  Ca1  1  0.92  0.0  0.53  1.0
  Hf  Hf2  1  0.0  0.0  0.56  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ca2HfTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.25
_cell_length_c   6.44
_cell_angle_alpha   114.08
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfTe
_chemical_formula_sum   'Ca2 Hf1 Te1'
_cell_volume   112.15
_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  0.53  0.61  1.0
  Ca  Ca1  1  0.37  0.39  0.39  1.0
  Hf  Hf2  1  0.0  0.56  0.56  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

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