data_MgMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2Br
_chemical_formula_sum   'Mg1 Mo2 Br1'
_cell_volume   77.47
_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  0.21  1.0
  Mo  Mo2  1  0.67  0.0  0.66  1.0
  Mo  Mo3  1  0.0  0.0  0.87  1.0
  Br  Br0  1  0.67  0.0  0.27  1.0

data_MgMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMo2Br
_chemical_formula_sum   'Mg1 Mo2 Br1'
_cell_volume   77.47
_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  0.21  1.0
  Mo  Mo1  1  0.0  0.0  0.87  1.0
  Mo  Mo2  1  0.67  0.0  0.66  1.0
  Br  Br3  1  0.67  0.0  0.27  1.0

Mg Mo Mo Br
Mg Mo Mo Br 0 3 - o o 1 2 + o o 