data_MgVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVB2
_chemical_formula_sum   'Mg1 V1 B2'
_cell_volume   44.29
_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  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.6  1.0
  B  B0  1  0.04  0.0  0.45  1.0
  B  B1  1  0.04  0.0  0.75  1.0

data_MgVB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgVB2
_chemical_formula_sum   'Mg1 V1 B2'
_cell_volume   44.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.6  1.0
  B  B2  1  0.04  0.0  0.45  1.0
  B  B3  1  0.04  0.0  0.75  1.0

Mg V B B