data_BeMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   145.29
_cell_angle_beta   145.29
_cell_angle_gamma   49.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMoBr2
_chemical_formula_sum   'Be1 Mo1 Br2'
_cell_volume   81.71
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.89  0.87  1.0
  Br  Br1  1  0.89  0.0  0.87  1.0
  Br  Br2  1  0.0  0.0  0.74  1.0

data_BeMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.33
_cell_angle_alpha   107.36
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMoBr2
_chemical_formula_sum   'Be1 Mo1 Br2'
_cell_volume   81.71
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.02  0.89  0.02  1.0
  Br  Br2  1  0.13  0.0  0.02  1.0
  Br  Br3  1  0.26  0.0  0.26  1.0

Be Mo Br Br