data_BaCa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Co
_chemical_formula_sum   'Ba1 Ca2 Co1'
_cell_volume   136.68
_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  0.52  0.0  0.29  1.0
  Ca  Ca1  1  0.0  0.0  0.85  1.0
  Ca  Ca2  1  0.52  0.0  0.75  1.0
  Co  Co3  1  0.0  0.0  0.2  1.0

data_BaCa2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   10.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Co
_chemical_formula_sum   'Ba1 Ca2 Co1'
_cell_volume   136.68
_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  0.52  0.0  0.29  1.0
  Ca  Ca1  1  0.0  0.0  0.85  1.0
  Ca  Ca2  1  0.52  0.0  0.75  1.0
  Co  Co3  1  0.0  0.0  0.2  1.0

Ba Ca Ca Co
Ba Ca Ca Co 0 3 o o o 0 3 + o o 1 2 - o o 1 2 o o o 