data_HfMg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg2As
_chemical_formula_sum   'Hf1 Mg2 As1'
_cell_volume   81.47
_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  0.82  0.82  0.45  1.0
  Mg  Mg2  1  0.0  0.0  0.13  1.0
  Mg  Mg3  1  0.82  0.82  0.5  1.0
  As  As0  1  0.0  0.0  0.35  1.0

data_HfMg2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMg2As
_chemical_formula_sum   'Hf2 Mg4 As2'
_cell_volume   162.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.32  0.5  0.45  1.0
  Mg  Mg1  2  0.0  0.0  0.13  1.0
  Mg  Mg2  2  0.32  0.5  0.5  1.0
  As  As3  2  0.0  0.0  0.35  1.0

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