data_CaP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   146.97
_cell_angle_beta   146.97
_cell_angle_gamma   47.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Br
_chemical_formula_sum   'Ca1 P2 Br1'
_cell_volume   89.29
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.91  0.0  0.07  1.0
  P  P3  1  0.0  0.91  0.07  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0

data_CaP2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   113.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaP2Br
_chemical_formula_sum   'Ca2 P4 Br2'
_cell_volume   178.57
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  P  P1  4  0.45  0.45  0.84  1.0
  Br  Br2  2  0.0  0.0  0.86  1.0

Ca P P Br
Ca P P Br 0 1 - o o 0 2 o - o 0 3 o o o 1 3 + o o 2 3 o + o 