data_ZrV2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48
_cell_length_b   9.48
_cell_length_c   9.48
_cell_angle_alpha   18.4
_cell_angle_beta   18.4
_cell_angle_gamma   18.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2In
_chemical_formula_sum   'Zr1 V2 In1'
_cell_volume   74.14
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.95  1.0
  V  V2  1  0.0  0.0  1.0  1.0
  In  In0  1  0.0  0.0  0.97  1.0

data_ZrV2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   3.03
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   100.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrV2In
_chemical_formula_sum   'Zr2 V4 In2'
_cell_volume   148.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  V  V2  2  0.0  0.0  0.05  1.0
  In  In3  2  0.0  0.0  0.03  1.0

Zr V V In 0 2 o o - 1 3 o o o 2 3 o o o 