data_BeAg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.23
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAg2Br
_chemical_formula_sum   'Be1 Ag2 Br1'
_cell_volume   80.11
_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  Be2  1  0.95  0.0  0.68  1.0
  Ag  Ag0  1  0.99  0.0  0.06  1.0
  Ag  Ag1  1  0.1  0.61  0.69  1.0
  Br  Br3  1  0.95  0.61  0.1  1.0

data_BeAg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.75
_cell_length_c   6.75
_cell_angle_alpha   101.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAg2Br
_chemical_formula_sum   'Be1 Ag2 Br1'
_cell_volume   80.11
_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  0.05  0.32  1.0
  Ag  Ag1  1  0.0  0.01  0.94  1.0
  Ag  Ag2  1  0.39  0.9  0.31  1.0
  Br  Br3  1  0.39  0.05  0.9  1.0

Be Ag Ag Br