data_CaMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   3.91
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgBr2
_chemical_formula_sum   'Ca1 Mg1 Br2'
_cell_volume   121.55
_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
  Ca  Ca2  1  0.92  0.96  0.86  1.0
  Mg  Mg3  1  0.44  0.0  0.1  1.0
  Br  Br0  1  0.39  0.96  0.26  1.0
  Br  Br1  1  0.65  0.0  0.56  1.0

data_CaMgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.76
_cell_length_c   6.92
_cell_angle_alpha   109.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgBr2
_chemical_formula_sum   'Ca1 Mg1 Br2'
_cell_volume   121.55
_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
  Ca  Ca0  1  0.04  0.08  0.14  1.0
  Mg  Mg1  1  0.0  0.56  0.9  1.0
  Br  Br2  1  0.0  0.35  0.44  1.0
  Br  Br3  1  0.04  0.61  0.74  1.0

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