data_CaPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   153.22
_cell_angle_beta   153.22
_cell_angle_gamma   38.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPbBr
_chemical_formula_sum   'Ca1 Pb1 Br1'
_cell_volume   97.7
_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  0.3  1.0
  Pb  Pb2  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.24  1.0

data_CaPbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   109.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaPbBr
_chemical_formula_sum   'Ca2 Pb2 Br2'
_cell_volume   195.39
_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  0.7  1.0
  Pb  Pb1  2  0.0  0.0  0.9  1.0
  Br  Br2  2  0.0  0.0  0.76  1.0

Ca Pb Br