data_MgNbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   154.87
_cell_angle_beta   139.27
_cell_angle_gamma   48.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbBr2
_chemical_formula_sum   'Mg1 Nb1 Br2'
_cell_volume   112.84
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.61  0.0  0.65  1.0
  Br  Br1  1  0.0  0.58  0.12  1.0

data_MgNbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.16
_cell_length_c   7.42
_cell_angle_alpha   110.37
_cell_angle_beta   102.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbBr2
_chemical_formula_sum   'Mg1 Nb1 Br2'
_cell_volume   112.84
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.77  0.77  1.0
  Br  Br2  1  0.0  0.65  0.04  1.0
  Br  Br3  1  0.42  0.53  0.53  1.0

Mg Nb Br Br