data_Li2YBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   3.43
_cell_angle_alpha   98.93
_cell_angle_beta   98.93
_cell_angle_gamma   125.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YBr
_chemical_formula_sum   'Li2 Y1 Br1'
_cell_volume   104.54
_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
  Li  Li1  1  0.86  0.82  0.61  1.0
  Li  Li2  1  0.86  0.18  0.61  1.0
  Y  Y3  1  0.88  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Li2YBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.61
_cell_length_c   6.32
_cell_angle_alpha   111.9
_cell_angle_beta   98.93
_cell_angle_gamma   105.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YBr
_chemical_formula_sum   'Li2 Y1 Br1'
_cell_volume   104.54
_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
  Li  Li0  1  0.43  0.82  0.67  1.0
  Li  Li1  1  0.8  0.18  0.04  1.0
  Y  Y2  1  -0.0  0.0  0.88  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Li Li Y Br
Li Li Y Br 0 2 o + + 0 3 + + + 0 1 o + o 1 2 o o o 1 2 o o + 1 3 + o + 2 3 + o o 