data_Cr2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.53
_cell_angle_alpha   100.39
_cell_angle_beta   100.39
_cell_angle_gamma   37.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoBr
_chemical_formula_sum   'Cr2 Co1 Br1'
_cell_volume   54.56
_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
  Cr  Cr2  1  0.37  0.0  0.04  1.0
  Cr  Cr3  1  0.71  0.0  0.53  1.0
  Co  Co1  1  0.01  0.0  0.88  1.0
  Br  Br0  1  0.01  0.0  0.22  1.0

data_Cr2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.51
_cell_length_c   4.53
_cell_angle_alpha   100.39
_cell_angle_beta   90.0
_cell_angle_gamma   108.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoBr
_chemical_formula_sum   'Cr2 Co1 Br1'
_cell_volume   54.56
_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
  Cr  Cr0  1  0.0  0.29  0.47  1.0
  Cr  Cr1  1  0.0  0.63  0.96  1.0
  Co  Co2  1  0.0  0.99  0.12  1.0
  Br  Br3  1  0.0  0.99  0.78  1.0

Cr Cr Co Br