data_CaSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   142.56
_cell_angle_beta   142.56
_cell_angle_gamma   53.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSeBr2
_chemical_formula_sum   'Ca1 Se1 Br2'
_cell_volume   104.66
_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
  Se  Se3  1  0.11  0.0  0.93  1.0
  Br  Br0  1  0.0  0.0  0.86  1.0
  Br  Br1  1  0.0  0.11  0.93  1.0

data_CaSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.58
_cell_angle_alpha   108.72
_cell_angle_beta   108.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSeBr2
_chemical_formula_sum   'Ca1 Se1 Br2'
_cell_volume   104.66
_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
  Se  Se1  1  0.07  0.0  0.18  1.0
  Br  Br2  1  0.14  0.0  0.14  1.0
  Br  Br3  1  0.18  0.11  0.18  1.0

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