data_CoP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.91
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoP2Br
_chemical_formula_sum   'Co1 P2 Br1'
_cell_volume   60.95
_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  0.44  0.95  0.3  1.0
  P  P3  1  0.44  0.95  0.11  1.0
  Br  Br0  1  0.0  0.0  0.7  1.0

data_CoP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.91
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoP2Br
_chemical_formula_sum   'Co1 P2 Br1'
_cell_volume   60.95
_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  Co0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.44  0.95  0.11  1.0
  P  P2  1  0.44  0.95  0.3  1.0
  Br  Br3  1  0.0  0.0  0.7  1.0

Co P P Br
Co P P Br 0 2 - - o 0 2 o - o 0 3 o o - 1 2 o o o 