data_CaYCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   139.82
_cell_angle_beta   139.82
_cell_angle_gamma   58.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCo2
_chemical_formula_sum   'Ca1 Y1 Co2'
_cell_volume   77.87
_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
  Y  Y3  1  0.0  0.97  0.51  1.0
  Co  Co1  1  0.97  0.0  0.51  1.0
  Co  Co2  1  0.0  0.0  0.01  1.0

data_CaYCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.74
_cell_angle_alpha   110.09
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCo2
_chemical_formula_sum   'Ca1 Y1 Co2'
_cell_volume   77.87
_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
  Y  Y1  1  0.54  0.51  0.54  1.0
  Co  Co2  1  0.01  0.01  0.01  1.0
  Co  Co3  1  0.51  0.54  0.54  1.0

Ca Y Co Co