data_CrCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   125.02
_cell_angle_beta   125.02
_cell_angle_gamma   81.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2Br
_chemical_formula_sum   'Cr1 Co2 Br1'
_cell_volume   49.83
_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  Cr3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.23  1.0
  Co  Co2  1  0.0  0.97  0.61  1.0
  Br  Br0  1  0.97  0.0  0.61  1.0

data_CrCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   4.26
_cell_angle_alpha   117.49
_cell_angle_beta   117.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2Br
_chemical_formula_sum   'Cr1 Co2 Br1'
_cell_volume   49.83
_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  0.0  0.0  1.0
  Co  Co1  1  0.23  0.23  0.23  1.0
  Co  Co2  1  0.65  0.61  0.65  1.0
  Br  Br3  1  0.61  0.65  0.65  1.0

Cr Co Co Br