data_CaZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.66
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrV2
_chemical_formula_sum   'Ca1 Zr1 V2'
_cell_volume   89.04
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.89  0.0  0.17  1.0
  V  V1  1  0.97  0.33  0.17  1.0
  V  V2  1  0.8  0.33  0.17  1.0

data_CaZrV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.66
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   101.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrV2
_chemical_formula_sum   'Ca1 Zr1 V2'
_cell_volume   89.04
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.89  0.0  0.17  1.0
  V  V2  1  0.8  0.33  0.17  1.0
  V  V3  1  0.97  0.33  0.17  1.0

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