data_CaMgV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.09
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgV2
_chemical_formula_sum   'Ca1 Mg1 V2'
_cell_volume   82.96
_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  0.04  0.04  0.23  1.0
  Mg  Mg1  1  0.61  0.0  0.5  1.0
  V  V2  1  0.7  0.04  0.41  1.0
  V  V3  1  0.13  0.0  0.11  1.0

data_CaMgV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.09
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgV2
_chemical_formula_sum   'Ca1 Mg1 V2'
_cell_volume   82.96
_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  0.04  0.04  0.23  1.0
  Mg  Mg1  1  0.61  0.0  0.5  1.0
  V  V2  1  0.13  0.0  0.11  1.0
  V  V3  1  0.7  0.04  0.41  1.0

Ca Mg V V
Ca Mg V V 0 3 o o o 1 2 o o o 