data_MgMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   4.39
_cell_angle_alpha   106.46
_cell_angle_beta   106.46
_cell_angle_gamma   26.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMoBr2
_chemical_formula_sum   'Mg1 Mo1 Br2'
_cell_volume   98.71
_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  0.73  0.0  0.93  1.0
  Mo  Mo3  1  0.53  0.0  0.13  1.0
  Br  Br0  1  0.42  0.0  0.06  1.0
  Br  Br1  1  0.63  0.0  0.17  1.0

data_MgMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.39
_cell_length_c   7.26
_cell_angle_alpha   106.46
_cell_angle_beta   103.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMoBr2
_chemical_formula_sum   'Mg1 Mo1 Br2'
_cell_volume   98.71
_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  0.93  0.73  1.0
  Mo  Mo1  1  0.0  0.13  0.53  1.0
  Br  Br2  1  0.0  0.06  0.42  1.0
  Br  Br3  1  0.0  0.17  0.63  1.0

Mg Mo Br Br