data_Ca2HfTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   136.56
_cell_angle_beta   136.56
_cell_angle_gamma   63.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfTe
_chemical_formula_sum   'Ca2 Hf1 Te1'
_cell_volume   114.02
_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  0.31  0.66  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.31  0.0  0.66  1.0
  Te  Te3  1  0.0  0.0  0.33  1.0

data_Ca2HfTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.25
_cell_angle_alpha   111.72
_cell_angle_beta   111.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfTe
_chemical_formula_sum   'Ca2 Hf1 Te1'
_cell_volume   114.02
_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
  Ca  Ca1  1  0.65  0.31  0.65  1.0
  Hf  Hf2  1  0.34  0.0  0.65  1.0
  Te  Te3  1  0.67  0.0  0.67  1.0

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