data_Ca2LaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   156.97
_cell_angle_beta   151.01
_cell_angle_gamma   37.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaCo
_chemical_formula_sum   'Ca2 La1 Co1'
_cell_volume   124.48
_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  0.74  0.0  0.69  1.0
  Ca  Ca1  1  0.0  0.18  0.55  1.0
  La  La3  1  0.0  0.0  0.24  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0

data_Ca2LaCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.35
_cell_length_c   8.7
_cell_angle_alpha   104.49
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaCo
_chemical_formula_sum   'Ca2 La1 Co1'
_cell_volume   124.48
_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  0.05  0.31  0.05  1.0
  Ca  Ca1  1  0.45  0.63  0.63  1.0
  La  La2  1  0.76  0.76  0.76  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

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