data_CaZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   139.81
_cell_angle_beta   139.81
_cell_angle_gamma   58.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCo2
_chemical_formula_sum   'Ca1 Zr1 Co2'
_cell_volume   68.81
_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
  Zr  Zr3  1  0.0  0.89  0.41  1.0
  Co  Co1  1  0.89  0.0  0.41  1.0
  Co  Co2  1  0.0  0.0  0.81  1.0

data_CaZrCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.5
_cell_angle_alpha   110.09
_cell_angle_beta   110.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCo2
_chemical_formula_sum   'Ca1 Zr1 Co2'
_cell_volume   68.81
_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
  Zr  Zr1  1  0.51  0.41  0.51  1.0
  Co  Co2  1  0.41  0.51  0.51  1.0
  Co  Co3  1  0.81  0.81  0.81  1.0

Ca Zr Co Co
Ca Zr Co Co 0 3 o o - 1 2 - + o 