data_CaVSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   7.0
_cell_angle_alpha   151.4
_cell_angle_beta   150.11
_cell_angle_gamma   41.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVSe2
_chemical_formula_sum   'Ca1 V1 Se2'
_cell_volume   81.8
_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  0.85  1.0
  V  V3  1  0.0  0.81  0.62  1.0
  Se  Se1  1  0.0  0.81  0.16  1.0
  Se  Se2  1  0.0  0.0  1.0  1.0

data_CaVSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.61
_cell_length_c   7.0
_cell_angle_alpha   104.95
_cell_angle_beta   104.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVSe2
_chemical_formula_sum   'Ca1 V1 Se2'
_cell_volume   81.8
_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  0.85  0.85  1.0
  V  V1  1  0.19  0.82  0.82  1.0
  Se  Se2  1  0.0  1.0  1.0  1.0
  Se  Se3  1  0.19  0.35  0.35  1.0

Ca V Se Se