data_CaPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPbBr2
_chemical_formula_sum   'Ca1 Pb1 Br2'
_cell_volume   125.6
_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  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.71  0.0  0.0  1.0
  Br  Br0  1  0.85  0.08  0.21  1.0
  Br  Br1  1  0.85  0.92  0.21  1.0

data_CaPbBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.41
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaPbBr2
_chemical_formula_sum   'Ca1 Pb1 Br2'
_cell_volume   125.68
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.71  1.0
  Br  Br2  2  0.21  0.08  0.85  1.0

Ca Pb Br Br
Ca Pb Br Br 0 3 - - o 0 2 - o o 1 3 o - o 1 2 o o o 2 3 o - o 