data_MnCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.21
_cell_angle_alpha   91.29
_cell_angle_beta   91.29
_cell_angle_gamma   55.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo2Br
_chemical_formula_sum   'Mn1 Co2 Br1'
_cell_volume   72.29
_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
  Mn  Mn3  1  0.48  0.0  0.75  1.0
  Co  Co1  1  0.86  0.0  0.73  1.0
  Co  Co2  1  0.35  0.0  0.33  1.0
  Br  Br0  1  0.65  0.0  0.5  1.0

data_MnCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.75
_cell_length_c   6.21
_cell_angle_alpha   91.29
_cell_angle_beta   90.0
_cell_angle_gamma   117.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo2Br
_chemical_formula_sum   'Mn1 Co2 Br1'
_cell_volume   72.29
_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
  Mn  Mn0  1  0.0  0.52  0.25  1.0
  Co  Co1  1  0.0  0.14  0.27  1.0
  Co  Co2  1  0.0  0.65  0.67  1.0
  Br  Br3  1  0.0  0.35  0.5  1.0

Mn Co Co Br