data_[Ca1Fe2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.3791]
_cell_length_b [4.2996]
_cell_length_c [5.5534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaFe2Br]
_chemical_formula_sum '[Ca1 Fe2 Br1]'
_cell_volume [80.6849]
_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  0.0000  0.5000  0.5000  1
  Fe  Fe1  1  0.0000  0.0000  0.0000  1
  Fe  Fe2  1  0.5000  0.5000  0.0000  1
  Br  Br3  1  0.5000  0.0000  0.5000  1
]