data_CaZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.34
_cell_angle_alpha   114.46
_cell_angle_beta   114.46
_cell_angle_gamma   32.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   89.74
_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  Zr2  1  0.38  0.0  0.54  1.0
  Zr  Zr3  1  0.62  0.0  0.27  1.0
  Co  Co1  1  0.5  0.0  0.41  1.0

data_CaZr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.34
_cell_length_c   5.89
_cell_angle_alpha   114.46
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   89.74
_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  0.0  0.27  0.62  1.0
  Zr  Zr2  1  0.0  0.54  0.38  1.0
  Co  Co3  1  0.0  0.41  0.5  1.0

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