data_Zr2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   40.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VB
_chemical_formula_sum   'Zr2 V1 B1'
_cell_volume   65.28
_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  Zr2  1  0.0  0.0  0.01  1.0
  Zr  Zr3  1  0.8  0.0  0.94  1.0
  V  V1  1  0.8  0.0  0.86  1.0
  B  B0  1  0.0  0.0  0.13  1.0

data_Zr2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.64
_cell_length_c   5.29
_cell_angle_alpha   110.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VB
_chemical_formula_sum   'Zr2 V1 B1'
_cell_volume   65.28
_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  0.0  0.01  0.01  1.0
  Zr  Zr1  1  0.2  0.94  0.94  1.0
  V  V2  1  0.2  0.86  0.86  1.0
  B  B3  1  0.0  0.13  0.13  1.0

Zr Zr V B
Zr Zr V B 0 3 o o o 1 2 o o o 