data_Ca2HfMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   149.58
_cell_angle_beta   125.8
_cell_angle_gamma   63.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfMo
_chemical_formula_sum   'Ca2 Hf1 Mo1'
_cell_volume   107.68
_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  0.93  0.07  1.0
  Ca  Ca1  1  0.0  0.0  0.86  1.0
  Hf  Hf2  1  0.0  0.93  0.53  1.0
  Mo  Mo3  1  0.0  0.0  0.93  1.0

data_Ca2HfMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.85
_cell_length_c   6.42
_cell_angle_alpha   117.1
_cell_angle_beta   105.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfMo
_chemical_formula_sum   'Ca2 Hf1 Mo1'
_cell_volume   107.68
_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  0.86  0.86  1.0
  Ca  Ca1  1  0.07  0.14  0.14  1.0
  Hf  Hf2  1  0.07  0.6  0.6  1.0
  Mo  Mo3  1  0.0  0.93  0.93  1.0

Ca Ca Hf Mo