data_MoSeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   153.92
_cell_angle_beta   153.92
_cell_angle_gamma   37.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSeBr
_chemical_formula_sum   'Mo1 Se1 Br1'
_cell_volume   64.43
_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
  Mo  Mo1  1  0.0  0.0  0.31  1.0
  Se  Se2  1  0.0  0.0  0.4  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0

data_MoSeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoSeBr
_chemical_formula_sum   'Mo2 Se2 Br2'
_cell_volume   128.85
_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
  Mo  Mo0  2  0.31  0.0  0.31  1.0
  Se  Se1  2  0.4  0.0  0.4  1.0
  Br  Br2  2  0.08  0.5  0.58  1.0

Mo Se Br