data_ZrFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   146.67
_cell_angle_beta   132.1
_cell_angle_gamma   59.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Br
_chemical_formula_sum   'Zr1 Fe2 Br1'
_cell_volume   66.21
_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
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Fe  Fe1  1  0.0  0.22  0.39  1.0
  Fe  Fe2  1  0.57  0.0  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.44
_cell_length_c   5.47
_cell_angle_alpha   113.95
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Br
_chemical_formula_sum   'Zr1 Fe2 Br1'
_cell_volume   66.21
_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
  Zr  Zr0  1  0.25  0.25  0.25  1.0
  Fe  Fe1  1  0.21  0.64  0.21  1.0
  Fe  Fe2  1  0.61  0.83  0.83  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Fe Fe Br
Zr Fe Fe Br 0 3 o o + 0 2 - o o 1 3 o o o 