data_Mn2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   131.29
_cell_angle_beta   131.29
_cell_angle_gamma   71.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CoBr
_chemical_formula_sum   'Mn2 Co1 Br1'
_cell_volume   61.23
_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  Mn2  1  0.98  0.0  0.95  1.0
  Mn  Mn3  1  0.0  0.98  0.95  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.9  1.0

data_Mn2CoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   125.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2CoBr
_chemical_formula_sum   'Mn4 Co2 Br2'
_cell_volume   122.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.04  0.01  0.03  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.1  0.0  0.1  1.0

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