data_Zr2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.67
_cell_angle_alpha   99.22
_cell_angle_beta   99.22
_cell_angle_gamma   34.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoBr
_chemical_formula_sum   'Zr2 Co1 Br1'
_cell_volume   77.07
_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  Zr2  1  0.45  0.0  0.16  1.0
  Zr  Zr3  1  0.58  0.0  0.41  1.0
  Co  Co1  1  0.17  0.0  0.99  1.0
  Br  Br0  1  0.94  0.0  0.95  1.0

data_Zr2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.67
_cell_length_c   5.46
_cell_angle_alpha   99.22
_cell_angle_beta   107.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CoBr
_chemical_formula_sum   'Zr2 Co1 Br1'
_cell_volume   77.07
_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  0.0  0.16  0.45  1.0
  Zr  Zr1  1  0.0  0.41  0.58  1.0
  Co  Co2  1  0.0  0.99  0.17  1.0
  Br  Br3  1  0.0  0.95  0.94  1.0

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