data_SrCaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   122.68
_cell_angle_beta   120.17
_cell_angle_gamma   87.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaCo2
_chemical_formula_sum   'Sr1 Ca1 Co2'
_cell_volume   84.2
_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
  Sr  Sr3  1  0.0  0.0  0.58  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.47  0.84  1.0
  Co  Co2  1  0.38  0.0  0.74  1.0

data_SrCaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.95
_cell_length_c   4.96
_cell_angle_alpha   119.91
_cell_angle_beta   118.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaCo2
_chemical_formula_sum   'Sr1 Ca1 Co2'
_cell_volume   84.2
_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
  Sr  Sr0  1  0.0  0.58  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.74  0.37  1.0
  Co  Co3  1  0.53  0.36  0.36  1.0

Sr Ca Co Co