data_CaHf2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62
_cell_length_b   10.62
_cell_length_c   10.62
_cell_angle_alpha   17.83
_cell_angle_beta   17.83
_cell_angle_gamma   17.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Br
_chemical_formula_sum   'Ca1 Hf2 Br1'
_cell_volume   97.94
_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  Ca1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.52  1.0
  Hf  Hf3  1  0.0  0.0  0.81  1.0
  Br  Br0  1  0.0  0.0  0.67  1.0

data_CaHf2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   3.29
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Br
_chemical_formula_sum   'Ca2 Hf4 Br2'
_cell_volume   195.88
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  -0.0  0.0  0.48  1.0
  Hf  Hf2  2  -0.0  0.0  0.19  1.0
  Br  Br3  2  -0.0  0.0  0.33  1.0

Ca Hf Hf Br