data_CaVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   148.03
_cell_angle_beta   131.57
_cell_angle_gamma   59.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVFe
_chemical_formula_sum   'Ca1 V1 Fe1'
_cell_volume   47.21
_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  0.02  1.0
  V  V2  1  0.0  0.0  0.78  1.0
  Fe  Fe1  1  0.0  0.0  0.78  1.0

data_CaVFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.05
_cell_length_c   4.93
_cell_angle_alpha   114.22
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVFe
_chemical_formula_sum   'Ca1 V1 Fe1'
_cell_volume   47.21
_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  0.02  0.02  1.0
  V  V1  1  0.0  0.78  0.78  1.0
  Fe  Fe2  1  0.0  0.78  0.78  1.0
