data_Ba3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   131.97
_cell_angle_beta   131.97
_cell_angle_gamma   70.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Er
_chemical_formula_sum   'Ba3 Er1'
_cell_volume   203.77
_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
  Ba  Ba0  1  0.94  0.0  0.95  1.0
  Ba  Ba1  1  0.0  0.94  0.95  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Er  Er3  1  0.0  0.0  0.9  1.0

data_Ba3Er
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   125.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Er
_chemical_formula_sum   'Ba6 Er2'
_cell_volume   407.54
_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
  Ba  Ba0  4  0.02  0.03  0.99  1.0
  Ba  Ba1  2  0.0  0.0  0.0  1.0
  Er  Er2  2  0.1  0.0  0.1  1.0

Ba Ba Ba Er