data_ZrVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   39.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVB2
_chemical_formula_sum   'Zr1 V1 B2'
_cell_volume   45.78
_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
  Zr  Zr3  1  0.55  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.58  1.0
  B  B0  1  0.55  0.0  0.46  1.0
  B  B1  1  0.0  0.0  0.57  1.0

data_ZrVB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.27
_cell_length_c   4.81
_cell_angle_alpha   109.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVB2
_chemical_formula_sum   'Zr1 V1 B2'
_cell_volume   45.78
_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
  Zr  Zr0  1  0.45  0.0  0.0  1.0
  V  V1  1  0.0  0.58  0.58  1.0
  B  B2  1  0.0  0.57  0.57  1.0
  B  B3  1  0.45  0.46  0.46  1.0

Zr V B B