data_CaNbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   4.48
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbBr2
_chemical_formula_sum   'Ca1 Nb1 Br2'
_cell_volume   100.34
_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  0.82  0.0  0.03  1.0
  Br  Br0  1  0.51  0.24  0.45  1.0
  Br  Br1  1  0.13  0.24  0.6  1.0

data_CaNbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.48
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbBr2
_chemical_formula_sum   'Ca1 Nb1 Br2'
_cell_volume   100.34
_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  0.82  0.0  0.03  1.0
  Br  Br2  1  0.13  0.24  0.6  1.0
  Br  Br3  1  0.51  0.24  0.45  1.0

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