data_Mg2NbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   147.97
_cell_angle_beta   129.02
_cell_angle_gamma   61.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbBr
_chemical_formula_sum   'Mg2 Nb1 Br1'
_cell_volume   80.33
_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  Mg1  1  0.0  0.5  0.59  1.0
  Mg  Mg2  1  0.6  0.0  0.41  1.0
  Nb  Nb3  1  0.0  0.0  1.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mg2NbBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.01
_cell_length_c   5.82
_cell_angle_alpha   115.49
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbBr
_chemical_formula_sum   'Mg2 Nb1 Br1'
_cell_volume   80.33
_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  0.2  0.59  0.2  1.0
  Mg  Mg1  1  0.41  0.91  0.91  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0
