data_CaFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Br
_chemical_formula_sum   'Ca1 Fe2 Br1'
_cell_volume   70.13
_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
  Fe  Fe2  1  0.3  0.13  0.58  1.0
  Fe  Fe3  1  0.3  0.87  0.58  1.0
  Br  Br0  1  0.6  0.0  0.0  1.0

data_CaFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   117.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Br
_chemical_formula_sum   'Ca1 Fe2 Br1'
_cell_volume   70.13
_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  0.0  1.0
  Fe  Fe1  1  0.58  0.3  0.87  1.0
  Fe  Fe2  1  0.58  0.3  0.13  1.0
  Br  Br3  1  0.0  0.6  0.0  1.0

Ca Fe Fe Br