data_CaFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   4.83
_cell_angle_alpha   90.72
_cell_angle_beta   90.72
_cell_angle_gamma   37.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeBr2
_chemical_formula_sum   'Ca1 Fe1 Br2'
_cell_volume   102.3
_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  Ca2  1  0.7  0.0  0.2  1.0
  Fe  Fe3  1  0.2  0.0  0.28  1.0
  Br  Br0  1  0.12  0.0  0.57  1.0
  Br  Br1  1  0.66  0.0  0.02  1.0

data_CaFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.83
_cell_length_c   5.92
_cell_angle_alpha   90.72
_cell_angle_beta   108.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeBr2
_chemical_formula_sum   'Ca1 Fe1 Br2'
_cell_volume   102.3
_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  0.2  0.7  1.0
  Fe  Fe1  1  0.0  0.28  0.2  1.0
  Br  Br2  1  0.0  0.02  0.66  1.0
  Br  Br3  1  0.0  0.57  0.12  1.0

Ca Fe Br Br
Ca Fe Br Br 0 3 o o o 1 2 o o o 