data_CaSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   144.47
_cell_angle_beta   144.47
_cell_angle_gamma   51.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnBr2
_chemical_formula_sum   'Ca1 Sn1 Br2'
_cell_volume   119.04
_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
  Sn  Sn3  1  0.16  0.0  0.19  1.0
  Br  Br0  1  0.0  0.0  0.38  1.0
  Br  Br1  1  0.0  0.16  0.19  1.0

data_CaSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.08
_cell_angle_alpha   107.76
_cell_angle_beta   107.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnBr2
_chemical_formula_sum   'Ca1 Sn1 Br2'
_cell_volume   119.04
_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  0.0  1.0
  Sn  Sn1  1  0.81  0.0  0.97  1.0
  Br  Br2  1  0.62  0.0  0.62  1.0
  Br  Br3  1  0.97  0.16  0.97  1.0

Ca Sn Br Br