data_FeP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   29.25
_cell_angle_beta   29.25
_cell_angle_gamma   29.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2Br
_chemical_formula_sum   'Fe1 P2 Br1'
_cell_volume   67.84
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.11  1.0
  P  P3  1  0.0  0.0  0.54  1.0
  Br  Br0  1  0.0  0.0  0.83  1.0

data_FeP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeP2Br
_chemical_formula_sum   'Fe2 P4 Br2'
_cell_volume   135.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.46  1.0
  P  P2  2  0.0  0.0  0.89  1.0
  Br  Br3  2  0.0  0.0  0.17  1.0

Fe P P Br