data_Ca2HfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   146.63
_cell_angle_beta   130.64
_cell_angle_gamma   60.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAs
_chemical_formula_sum   'Ca2 Hf1 As1'
_cell_volume   110.14
_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  Ca1  1  0.0  0.69  1.0  1.0
  Ca  Ca2  1  0.0  0.0  0.87  1.0
  Hf  Hf3  1  0.0  0.69  0.67  1.0
  As  As0  1  0.0  0.0  0.12  1.0

data_Ca2HfAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.37
_cell_length_c   6.43
_cell_angle_alpha   114.68
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAs
_chemical_formula_sum   'Ca2 Hf1 As1'
_cell_volume   110.14
_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  0.87  0.87  1.0
  Ca  Ca1  1  0.31  0.31  0.31  1.0
  Hf  Hf2  1  0.31  0.98  0.98  1.0
  As  As3  1  0.0  0.12  0.12  1.0

Ca Ca Hf As