data_HfTaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.29
_cell_angle_alpha   101.78
_cell_angle_beta   101.78
_cell_angle_gamma   41.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaMn2
_chemical_formula_sum   'Hf1 Ta1 Mn2'
_cell_volume   62.76
_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  0.0  1.0
  Ta  Ta3  1  0.42  0.0  0.58  1.0
  Mn  Mn1  1  0.12  0.0  0.74  1.0
  Mn  Mn2  1  0.72  0.0  0.42  1.0

data_HfTaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.28
_cell_length_c   5.29
_cell_angle_alpha   101.78
_cell_angle_beta   90.0
_cell_angle_gamma   110.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaMn2
_chemical_formula_sum   'Hf1 Ta1 Mn2'
_cell_volume   62.76
_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  0.0  1.0
  Ta  Ta1  1  0.0  0.58  0.42  1.0
  Mn  Mn2  1  0.0  0.28  0.58  1.0
  Mn  Mn3  1  0.0  0.88  0.26  1.0

Hf Ta Mn Mn
Hf Ta Mn Mn 0 2 o o - 1 2 o o o 1 3 o o o 