data_YFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   142.01
_cell_angle_beta   122.28
_cell_angle_gamma   71.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Br
_chemical_formula_sum   'Y1 Fe2 Br1'
_cell_volume   78.01
_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
  Y  Y3  1  0.0  0.58  0.06  1.0
  Fe  Fe1  1  0.0  0.58  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.98  1.0
  Br  Br0  1  0.0  0.0  0.78  1.0

data_YFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.16
_cell_length_c   5.34
_cell_angle_alpha   118.86
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Br
_chemical_formula_sum   'Y1 Fe2 Br1'
_cell_volume   78.01
_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
  Y  Y0  1  0.94  0.51  0.51  1.0
  Fe  Fe1  1  0.02  0.02  0.02  1.0
  Fe  Fe2  1  0.79  0.37  0.37  1.0
  Br  Br3  1  0.22  0.22  0.22  1.0

Y Fe Fe Br
Y Fe Fe Br 0 1 o o o 2 3 o o o 