data_ZrCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.57
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2B
_chemical_formula_sum   'Zr1 Co2 B1'
_cell_volume   50.93
_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
  Zr  Zr3  1  0.77  0.79  0.31  1.0
  Co  Co1  1  0.42  0.79  0.18  1.0
  Co  Co2  1  0.21  0.0  0.29  1.0
  B  B0  1  0.98  0.0  0.44  1.0

data_ZrCo2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.57
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2B
_chemical_formula_sum   'Zr1 Co2 B1'
_cell_volume   50.93
_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
  Zr  Zr0  1  0.77  0.79  0.31  1.0
  Co  Co1  1  0.21  0.0  0.29  1.0
  Co  Co2  1  0.42  0.79  0.18  1.0
  B  B3  1  0.98  0.0  0.44  1.0

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