data_BaCo2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   133.43
_cell_angle_beta   133.43
_cell_angle_gamma   67.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Cu
_chemical_formula_sum   'Ba1 Co2 Cu1'
_cell_volume   76.71
_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  0.0  0.0  0.39  1.0
  Co  Co1  1  0.0  0.09  0.19  1.0
  Co  Co2  1  0.09  0.0  0.19  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_BaCo2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   123.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCo2Cu
_chemical_formula_sum   'Ba2 Co4 Cu2'
_cell_volume   153.42
_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  2  0.11  0.5  0.61  1.0
  Co  Co1  4  0.35  0.45  0.9  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

Ba Co Co Cu
Ba Co Co Cu 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 