data_CaNb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Br
_chemical_formula_sum   'Ca1 Nb2 Br1'
_cell_volume   89.79
_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  0.0  1.0
  Nb  Nb2  1  0.35  0.64  0.57  1.0
  Nb  Nb3  1  0.35  0.36  0.57  1.0
  Br  Br0  1  0.71  0.0  0.0  1.0

data_CaNb2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.42
_cell_length_c   5.94
_cell_angle_alpha   117.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Br
_chemical_formula_sum   'Ca1 Nb2 Br1'
_cell_volume   89.79
_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  0.57  0.36  0.71  1.0
  Nb  Nb2  1  0.57  0.64  1.0  1.0
  Br  Br3  1  0.0  0.0  0.71  1.0

Ca Nb Nb Br