data_CaNbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbBr2
_chemical_formula_sum   'Ca1 Nb1 Br2'
_cell_volume   101.18
_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
  Nb  Nb3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.68  0.0  0.77  1.0
  Br  Br1  1  0.68  0.0  0.52  1.0

data_CaNbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.66
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbBr2
_chemical_formula_sum   'Ca1 Nb1 Br2'
_cell_volume   101.18
_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
  Nb  Nb1  1  0.0  0.0  0.64  1.0
  Br  Br2  1  0.0  0.68  0.52  1.0
  Br  Br3  1  0.0  0.68  0.77  1.0

Ca Nb Br Br