data_CaV2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2As
_chemical_formula_sum   'Ca1 V2 As1'
_cell_volume   73.21
_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  Ca1  1  0.0  0.0  0.83  1.0
  V  V2  1  0.23  0.0  0.48  1.0
  V  V3  1  0.0  0.0  0.33  1.0
  As  As0  1  0.23  0.0  0.95  1.0

data_CaV2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2As
_chemical_formula_sum   'Ca1 V2 As1'
_cell_volume   73.21
_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  0.83  1.0
  V  V1  1  0.0  0.0  0.33  1.0
  V  V2  1  0.23  0.0  0.48  1.0
  As  As3  1  0.23  0.0  0.95  1.0

Ca V V As
Ca V V As 0 3 o o o 1 2 o o o 