data_CaPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   4.1
_cell_angle_alpha   103.87
_cell_angle_beta   103.87
_cell_angle_gamma   28.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPBr2
_chemical_formula_sum   'Ca1 P1 Br2'
_cell_volume   111.63
_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  0.05  0.0  0.72  1.0
  P  P3  1  0.3  0.0  0.12  1.0
  Br  Br0  1  0.25  0.0  0.03  1.0
  Br  Br1  1  0.29  0.0  0.1  1.0

data_CaPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.1
_cell_length_c   7.7
_cell_angle_alpha   103.87
_cell_angle_beta   104.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPBr2
_chemical_formula_sum   'Ca1 P1 Br2'
_cell_volume   111.63
_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  0.72  0.05  1.0
  P  P1  1  0.0  0.12  0.3  1.0
  Br  Br2  1  0.0  0.03  0.25  1.0
  Br  Br3  1  0.0  0.1  0.29  1.0

Ca P Br Br