data_MgCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   26.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2Br
_chemical_formula_sum   'Mg1 Co2 Br1'
_cell_volume   67.36
_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
  Mg  Mg3  1  0.0  0.0  0.89  1.0
  Co  Co1  1  0.0  0.0  0.07  1.0
  Co  Co2  1  0.57  0.0  0.86  1.0
  Br  Br0  1  0.57  0.0  0.33  1.0

data_MgCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.18
_cell_length_c   6.92
_cell_angle_alpha   103.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2Br
_chemical_formula_sum   'Mg1 Co2 Br1'
_cell_volume   67.36
_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
  Mg  Mg0  1  0.0  0.89  0.89  1.0
  Co  Co1  1  0.0  0.07  0.07  1.0
  Co  Co2  1  0.43  0.86  0.86  1.0
  Br  Br3  1  0.43  0.33  0.33  1.0

Mg Co Co Br
Mg Co Co Br 0 2 - o o 0 1 o o + 1 3 o o o 1 3 - o o 