data_CaLa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.99
_cell_angle_alpha   117.15
_cell_angle_beta   117.15
_cell_angle_gamma   33.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Co
_chemical_formula_sum   'Ca1 La2 Co1'
_cell_volume   120.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La2  1  0.24  0.0  0.55  1.0
  La  La3  1  0.21  0.0  0.72  1.0
  Co  Co1  1  0.73  0.0  0.63  1.0

data_CaLa2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.99
_cell_length_c   6.43
_cell_angle_alpha   117.15
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Co
_chemical_formula_sum   'Ca1 La2 Co1'
_cell_volume   120.66
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La1  1  0.0  0.55  0.24  1.0
  La  La2  1  0.0  0.72  0.21  1.0
  Co  Co3  1  0.0  0.63  0.73  1.0

Ca La La Co
Ca La La Co 0 3 - o - 1 2 o o o 