data_MnMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.51
_cell_angle_alpha   99.14
_cell_angle_beta   99.14
_cell_angle_gamma   36.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2Br
_chemical_formula_sum   'Mn1 Mo2 Br1'
_cell_volume   62.51
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.67  0.0  0.95  1.0
  Mo  Mo3  1  0.85  0.0  0.49  1.0
  Br  Br0  1  0.26  0.0  0.22  1.0

data_MnMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.51
_cell_length_c   4.88
_cell_angle_alpha   99.14
_cell_angle_beta   108.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo2Br
_chemical_formula_sum   'Mn1 Mo2 Br1'
_cell_volume   62.51
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.49  0.85  1.0
  Mo  Mo2  1  0.0  0.95  0.67  1.0
  Br  Br3  1  0.0  0.22  0.26  1.0

Mn Mo Mo Br