data_Ba2CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCo
_chemical_formula_sum   'Ba2 Ca1 Co1'
_cell_volume   140.66
_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  0.89  0.91  0.43  1.0
  Ba  Ba1  1  0.89  0.09  0.43  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.78  0.0  0.0  1.0

data_Ba2CaCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.87
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2CaCo
_chemical_formula_sum   'Ba2 Ca1 Co1'
_cell_volume   140.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.43  0.09  0.89  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.78  1.0

Ba Ba Ca Co