data_HfMn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   145.17
_cell_angle_beta   130.28
_cell_angle_gamma   62.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Mo
_chemical_formula_sum   'Hf1 Mn2 Mo1'
_cell_volume   58.07
_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  0.16  0.22  1.0
  Mn  Mn1  1  0.0  0.0  0.06  1.0
  Mn  Mn2  1  0.53  0.0  0.21  1.0
  Mo  Mo3  1  0.0  0.0  0.29  1.0

data_HfMn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.31
_cell_length_c   5.13
_cell_angle_alpha   114.86
_cell_angle_beta   107.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Mo
_chemical_formula_sum   'Hf1 Mn2 Mo1'
_cell_volume   58.07
_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  0.84  0.06  0.06  1.0
  Mn  Mn1  1  0.0  0.06  0.06  1.0
  Mn  Mn2  1  0.0  0.21  0.67  1.0
  Mo  Mo3  1  0.0  0.29  0.29  1.0

Hf Mn Mn Mo
Hf Mn Mn Mo 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 + o o 