data_CaZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.38
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   97.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   90.87
_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
  Zr  Zr2  1  0.69  0.69  0.35  1.0
  Zr  Zr3  1  0.6  0.69  0.61  1.0
  Co  Co1  1  0.46  0.0  0.98  1.0

data_CaZr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.38
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   97.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Co
_chemical_formula_sum   'Ca1 Zr2 Co1'
_cell_volume   90.87
_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
  Zr  Zr1  1  0.6  0.69  0.61  1.0
  Zr  Zr2  1  0.69  0.69  0.35  1.0
  Co  Co3  1  0.46  0.0  0.98  1.0

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