data_CaCr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.6
_cell_angle_alpha   103.79
_cell_angle_beta   103.79
_cell_angle_gamma   36.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Co
_chemical_formula_sum   'Ca1 Cr2 Co1'
_cell_volume   65.52
_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  0.5  0.0  0.62  1.0
  Cr  Cr2  1  0.07  0.0  0.38  1.0
  Cr  Cr3  1  0.29  0.0  0.7  1.0
  Co  Co1  1  0.91  0.0  0.84  1.0

data_CaCr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.49
_cell_length_c   5.6
_cell_angle_alpha   103.79
_cell_angle_beta   90.0
_cell_angle_gamma   108.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Co
_chemical_formula_sum   'Ca1 Cr2 Co1'
_cell_volume   65.52
_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  0.5  0.38  1.0
  Cr  Cr1  1  0.0  0.71  0.3  1.0
  Cr  Cr2  1  0.0  0.93  0.62  1.0
  Co  Co3  1  0.0  0.09  0.16  1.0

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