data_YMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71
_cell_length_b   10.71
_cell_length_c   10.71
_cell_angle_alpha   19.9
_cell_angle_beta   19.9
_cell_angle_gamma   19.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgBr2
_chemical_formula_sum   'Y1 Mg1 Br2'
_cell_volume   124.52
_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  0.0  0.0  0.74  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.2  1.0
  Br  Br1  1  0.0  0.0  0.29  1.0

data_YMgBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   3.7
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   101.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMgBr2
_chemical_formula_sum   'Y2 Mg2 Br4'
_cell_volume   249.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.71  1.0
  Br  Br3  2  -0.0  0.0  0.8  1.0

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