data_Ca2HfMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   4.55
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfMo
_chemical_formula_sum   'Ca2 Hf1 Mo1'
_cell_volume   94.88
_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  0.91  0.28  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.28  0.73  1.0
  Mo  Mo3  1  0.91  0.0  0.73  1.0

data_Ca2HfMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.55
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfMo
_chemical_formula_sum   'Ca2 Hf1 Mo1'
_cell_volume   94.88
_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  0.91  0.28  0.0  1.0
  Hf  Hf2  1  0.0  0.28  0.73  1.0
  Mo  Mo3  1  0.91  0.0  0.73  1.0

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