data_MgNbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   153.99
_cell_angle_beta   153.99
_cell_angle_gamma   37.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbBr
_chemical_formula_sum   'Mg1 Nb1 Br1'
_cell_volume   66.12
_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  0.0  0.11  1.0
  Nb  Nb2  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.0  0.0  0.41  1.0

data_MgNbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNbBr
_chemical_formula_sum   'Mg2 Nb2 Br2'
_cell_volume   132.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.89  1.0
  Nb  Nb1  2  0.0  0.0  0.23  1.0
  Br  Br2  2  0.0  0.0  0.59  1.0

Mg Nb Br
Mg Nb Br 0 1 o o - 0 2 o o o 1 2 o o o 