data_Sr2CaCo
_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   127.4
_cell_angle_beta   127.4
_cell_angle_gamma   77.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaCo
_chemical_formula_sum   'Sr2 Ca1 Co1'
_cell_volume   135.54
_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  Sr2  1  0.0  0.68  0.36  1.0
  Sr  Sr3  1  0.68  0.0  0.36  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.72  1.0

data_Sr2CaCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   128.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2CaCo
_chemical_formula_sum   'Sr4 Ca2 Co2'
_cell_volume   271.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.16  0.16  0.68  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Co  Co2  2  0.0  0.0  0.72  1.0

Sr Sr Ca Co