data_CaPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.05
_cell_angle_alpha   113.95
_cell_angle_beta   113.95
_cell_angle_gamma   103.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPBr2
_chemical_formula_sum   'Ca1 P1 Br2'
_cell_volume   110.22
_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  Ca2  1  0.38  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.04  0.86  0.91  1.0
  Br  Br1  1  0.04  0.14  0.91  1.0

data_CaPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.15
_cell_length_c   5.45
_cell_angle_alpha   114.62
_cell_angle_beta   113.95
_cell_angle_gamma   96.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPBr2
_chemical_formula_sum   'Ca1 P1 Br2'
_cell_volume   110.22
_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  Ca0  1  -0.0  0.0  0.38  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.04  0.14  0.17  1.0
  Br  Br3  1  0.77  0.86  0.9  1.0

Ca P Br Br