data_Ba2CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   124.32
_cell_angle_beta   118.74
_cell_angle_gamma   87.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCo
_chemical_formula_sum   'Ba2 Ca1 Co1'
_cell_volume   152.36
_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
  Ba  Ba0  1  0.83  0.0  0.59  1.0
  Ba  Ba1  1  0.0  0.08  0.79  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.0  0.37  1.0

data_Ba2CaCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.65
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   61.26
_cell_angle_beta   62.16
_cell_angle_gamma   62.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCo
_chemical_formula_sum   'Ba2 Ca1 Co1'
_cell_volume   152.36
_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
  Ba  Ba0  1  0.76  0.83  0.41  1.0
  Ba  Ba1  1  0.79  0.0  0.3  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.37  -0.0  0.63  1.0

Ba Ba Ca Co