data_CaHf2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   147.79
_cell_angle_beta   133.17
_cell_angle_gamma   57.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Mn
_chemical_formula_sum   'Ca1 Hf2 Mn1'
_cell_volume   84.78
_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  0.5  1.0
  Hf  Hf1  1  0.0  0.4  0.28  1.0
  Hf  Hf2  1  0.0  0.0  0.26  1.0
  Mn  Mn3  1  0.67  0.0  0.08  1.0

data_CaHf2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.8
_cell_length_c   6.04
_cell_angle_alpha   113.41
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Mn
_chemical_formula_sum   'Ca1 Hf2 Mn1'
_cell_volume   84.78
_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  0.5  0.5  0.5  1.0
  Hf  Hf1  1  0.72  0.12  0.12  1.0
  Hf  Hf2  1  0.74  0.74  0.74  1.0
  Mn  Mn3  1  0.59  0.92  0.59  1.0

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