data_Ca2VZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   133.56
_cell_angle_beta   133.56
_cell_angle_gamma   67.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VZn
_chemical_formula_sum   'Ca2 V1 Zn1'
_cell_volume   101.14
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.29  0.0  0.41  1.0
  V  V2  1  0.0  0.0  0.82  1.0
  Zn  Zn3  1  0.0  0.29  0.41  1.0

data_Ca2VZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   5.81
_cell_angle_alpha   113.22
_cell_angle_beta   113.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VZn
_chemical_formula_sum   'Ca2 V1 Zn1'
_cell_volume   101.14
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.41  0.12  0.12  1.0
  V  V2  1  0.82  0.82  0.82  1.0
  Zn  Zn3  1  0.12  0.41  0.12  1.0

Ca Ca V Zn