data_Ca2VRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   7.83
_cell_angle_alpha   94.14
_cell_angle_beta   94.14
_cell_angle_gamma   42.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRe
_chemical_formula_sum   'Ca2 V1 Re1'
_cell_volume   99.49
_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  0.05  0.0  0.54  1.0
  Ca  Ca1  1  0.48  0.0  0.31  1.0
  V  V3  1  0.97  0.0  0.55  1.0
  Re  Re2  1  0.67  0.0  0.31  1.0

data_Ca2VRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.33
_cell_length_c   7.83
_cell_angle_alpha   94.14
_cell_angle_beta   90.0
_cell_angle_gamma   111.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VRe
_chemical_formula_sum   'Ca2 V1 Re1'
_cell_volume   99.49
_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  0.52  0.69  1.0
  Ca  Ca1  1  0.0  0.95  0.46  1.0
  V  V2  1  0.0  0.03  0.45  1.0
  Re  Re3  1  0.0  0.33  0.69  1.0

Ca Ca V Re