data_CaV2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   143.46
_cell_angle_beta   131.12
_cell_angle_gamma   62.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2As
_chemical_formula_sum   'Ca1 V2 As1'
_cell_volume   70.99
_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  0.0  1.0
  V  V2  1  0.0  0.25  0.14  1.0
  V  V3  1  0.7  0.0  0.5  1.0
  As  As0  1  0.0  0.0  0.64  1.0

data_CaV2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.49
_cell_length_c   5.43
_cell_angle_alpha   114.44
_cell_angle_beta   108.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2As
_chemical_formula_sum   'Ca1 V2 As1'
_cell_volume   70.99
_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
  V  V1  1  0.0  0.5  0.8  1.0
  V  V2  1  0.75  0.89  0.89  1.0
  As  As3  1  0.0  0.64  0.64  1.0

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