data_CaV2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.93
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Se
_chemical_formula_sum   'Ca1 V2 Se1'
_cell_volume   73.02
_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  V2  1  0.2  0.46  0.16  1.0
  V  V3  1  0.94  0.46  0.37  1.0
  Se  Se1  1  0.57  0.0  0.27  1.0

data_CaV2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.54
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Se
_chemical_formula_sum   'Ca1 V2 Se1'
_cell_volume   73.02
_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  0.06  0.63  0.54  1.0
  V  V2  1  0.8  0.84  0.54  1.0
  Se  Se3  1  0.43  0.73  0.0  1.0

Ca V V Se
Ca V V Se 0 3 - o o 0 3 o o o 1 2 - o o 