data_MgCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.64
_cell_angle_alpha   118.27
_cell_angle_beta   118.27
_cell_angle_gamma   38.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2B
_chemical_formula_sum   'Mg1 Co2 B1'
_cell_volume   46.23
_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
  Mg  Mg3  1  0.27  0.0  0.02  1.0
  Co  Co1  1  0.5  0.0  0.48  1.0
  Co  Co2  1  0.52  0.0  0.69  1.0
  B  B0  1  0.12  0.0  0.85  1.0

data_MgCo2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.29
_cell_length_c   4.59
_cell_angle_alpha   62.93
_cell_angle_beta   71.96
_cell_angle_gamma   70.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2B
_chemical_formula_sum   'Mg1 Co2 B1'
_cell_volume   46.23
_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
  Mg  Mg0  1  0.0  0.25  0.02  1.0
  Co  Co1  1  0.0  0.02  0.48  1.0
  Co  Co2  1  0.0  0.83  0.69  1.0
  B  B3  1  0.0  0.27  0.85  1.0

Mg Co Co B