data_Mg2CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   7.27
_cell_angle_alpha   101.64
_cell_angle_beta   101.64
_cell_angle_gamma   52.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CoBr
_chemical_formula_sum   'Mg2 Co1 Br1'
_cell_volume   77.94
_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  Mg2  1  0.38  0.0  0.59  1.0
  Mg  Mg3  1  0.62  0.0  0.5  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.5  0.0  0.54  1.0

data_Mg2CoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.71
_cell_length_c   7.27
_cell_angle_alpha   101.64
_cell_angle_beta   90.0
_cell_angle_gamma   116.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CoBr
_chemical_formula_sum   'Mg2 Co1 Br1'
_cell_volume   77.94
_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  0.38  0.5  1.0
  Mg  Mg1  1  0.0  0.62  0.41  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.5  0.46  1.0

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