data_Ca2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   146.34
_cell_angle_beta   132.97
_cell_angle_gamma   59.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VAs
_chemical_formula_sum   'Ca2 V1 As1'
_cell_volume   100.74
_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  0.39  1.0
  Ca  Ca2  1  0.0  0.52  0.64  1.0
  V  V3  1  0.0  0.0  0.84  1.0
  As  As0  1  0.83  0.0  0.1  1.0

data_Ca2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.03
_cell_length_c   6.3
_cell_angle_alpha   113.52
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VAs
_chemical_formula_sum   'Ca2 V1 As1'
_cell_volume   100.74
_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  0.39  0.39  1.0
  Ca  Ca1  1  0.48  0.13  0.13  1.0
  V  V2  1  0.0  0.84  0.84  1.0
  As  As3  1  0.0  0.1  0.27  1.0

Ca Ca V As