data_Ca2MgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   149.74
_cell_angle_beta   134.05
_cell_angle_gamma   56.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgB
_chemical_formula_sum   'Ca2 Mg1 B1'
_cell_volume   95.44
_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  Ca1  1  0.0  0.51  0.88  1.0
  Ca  Ca2  1  0.0  0.0  0.83  1.0
  Mg  Mg3  1  0.0  0.51  0.93  1.0
  B  B0  1  0.0  0.0  0.39  1.0

data_Ca2MgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.02
_cell_length_c   6.43
_cell_angle_alpha   112.97
_cell_angle_beta   105.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgB
_chemical_formula_sum   'Ca2 Mg1 B1'
_cell_volume   95.44
_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  0.12  0.63  0.63  1.0
  Ca  Ca1  1  0.17  0.17  0.17  1.0
  Mg  Mg2  1  0.07  0.58  0.58  1.0
  B  B3  1  0.61  0.61  0.61  1.0

Ca Ca Mg B