data_CaZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   147.93
_cell_angle_beta   127.61
_cell_angle_gamma   62.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   87.58
_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  0.64  0.0  0.07  1.0
  Zr  Zr3  1  0.0  0.62  0.0  1.0
  Co  Co1  1  0.0  0.0  0.08  1.0

data_CaZr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.25
_cell_length_c   5.95
_cell_angle_alpha   116.19
_cell_angle_beta   106.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   87.58
_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  0.07  0.43  1.0
  Zr  Zr2  1  0.38  0.38  0.38  1.0
  Co  Co3  1  0.0  0.08  0.08  1.0

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