data_HfMg2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   2.95
_cell_angle_alpha   102.13
_cell_angle_beta   102.13
_cell_angle_gamma   124.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Co
_chemical_formula_sum   'Hf1 Mg2 Co1'
_cell_volume   72.15
_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
  Hf  Hf1  1  0.69  0.0  0.0  1.0
  Mg  Mg2  1  0.69  0.46  0.32  1.0
  Mg  Mg3  1  0.69  0.54  0.32  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_HfMg2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.84
_cell_length_c   5.76
_cell_angle_alpha   113.14
_cell_angle_beta   102.13
_cell_angle_gamma   96.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2Co
_chemical_formula_sum   'Hf1 Mg2 Co1'
_cell_volume   72.15
_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
  Hf  Hf0  1  0.0  0.0  0.69  1.0
  Mg  Mg1  1  0.77  0.46  0.14  1.0
  Mg  Mg2  1  0.86  0.54  0.23  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

Hf Mg Mg Co
Hf Mg Mg Co 0 3 + o o 1 2 o o o 