data_Mn2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   146.21
_cell_angle_beta   129.48
_cell_angle_gamma   62.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CoBr
_chemical_formula_sum   'Mn2 Co1 Br1'
_cell_volume   49.34
_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  0.42  0.0  0.06  1.0
  Mn  Mn3  1  0.0  0.0  0.21  1.0
  Co  Co1  1  0.0  0.0  0.12  1.0
  Br  Br0  1  0.42  0.0  0.14  1.0

data_Mn2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.16
_cell_length_c   4.88
_cell_angle_alpha   115.26
_cell_angle_beta   106.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CoBr
_chemical_formula_sum   'Mn2 Co1 Br1'
_cell_volume   49.34
_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  0.06  0.65  1.0
  Mn  Mn1  1  0.0  0.21  0.21  1.0
  Co  Co2  1  0.0  0.12  0.12  1.0
  Br  Br3  1  0.0  0.14  0.72  1.0

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