data_YBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.03
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   91.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBe2Br
_chemical_formula_sum   'Y1 Be2 Br1'
_cell_volume   84.06
_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
  Y  Y3  1  0.68  0.02  0.92  1.0
  Be  Be0  1  0.53  0.0  0.31  1.0
  Be  Be1  1  0.57  0.02  0.77  1.0
  Br  Br2  1  0.39  0.0  0.26  1.0

data_YBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.03
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   91.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBe2Br
_chemical_formula_sum   'Y1 Be2 Br1'
_cell_volume   84.06
_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
  Y  Y0  1  0.68  0.02  0.92  1.0
  Be  Be1  1  0.53  0.0  0.31  1.0
  Be  Be2  1  0.57  0.02  0.77  1.0
  Br  Br3  1  0.39  0.0  0.26  1.0

Y Be Be Br
Y Be Be Br 0 2 o o o 1 3 o o o 