data_ErNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   144.61
_cell_angle_beta   144.61
_cell_angle_gamma   50.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNi2B2C
_chemical_formula_sum   'Er1 Ni2 B2 C1'
_cell_volume   64.36
_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
  Er  Er0  1  0.0  0.0  0.22  1.0
  Ni  Ni1  1  0.76  0.0  0.61  1.0
  Ni  Ni2  1  0.0  0.76  0.61  1.0
  B  B3  1  0.0  0.0  0.94  1.0
  B  B4  1  0.0  0.0  0.49  1.0
  C  C5  1  0.0  0.0  0.0  1.0

data_ErNi2B2C
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   115.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ErNi2B2C
_chemical_formula_sum   'Er2 Ni4 B4 C2'
_cell_volume   128.72
_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
  Er  Er0  2  0.0  0.0  0.78  1.0
  Ni  Ni1  4  0.38  0.38  0.15  1.0
  B  B2  2  0.0  0.0  0.06  1.0
  B  B3  2  0.0  0.0  0.51  1.0
  C  C4  2  0.0  0.0  0.0  1.0

Er Ni Ni B B C
Er Ni Ni B B C 0 5 o o o 0 4 o o o 1 2 + - o 1 5 + o + 1 3 + o o 2 5 o + + 2 3 o + o 3 5 o o + 