data_CoP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   30.54
_cell_angle_beta   30.54
_cell_angle_gamma   30.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoP2Br
_chemical_formula_sum   'Co1 P2 Br1'
_cell_volume   70.2
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.52  1.0
  P  P3  1  0.0  0.0  0.75  1.0
  Br  Br0  1  0.0  0.0  0.64  1.0

data_CoP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   3.55
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoP2Br
_chemical_formula_sum   'Co2 P4 Br2'
_cell_volume   140.41
_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
  Co  Co0  2  0.0  0.0  0.0  1.0
  P  P1  2  0.0  0.0  0.25  1.0
  P  P2  2  0.0  0.0  0.48  1.0
  Br  Br3  2  0.0  0.0  0.36  1.0

Co P P Br