data_Ca2VW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.59
_cell_angle_alpha   94.02
_cell_angle_beta   94.02
_cell_angle_gamma   41.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VW
_chemical_formula_sum   'Ca2 V1 W1'
_cell_volume   100.48
_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  0.49  1.0
  Ca  Ca1  1  0.64  0.0  0.2  1.0
  V  V2  1  0.87  0.0  0.16  1.0
  W  W3  1  0.21  0.0  0.51  1.0

data_Ca2VW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.49
_cell_length_c   7.59
_cell_angle_alpha   94.02
_cell_angle_beta   90.0
_cell_angle_gamma   110.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VW
_chemical_formula_sum   'Ca2 V1 W1'
_cell_volume   100.48
_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  0.36  0.8  1.0
  Ca  Ca1  1  0.0  0.95  0.51  1.0
  V  V2  1  0.0  0.13  0.84  1.0
  W  W3  1  0.0  0.79  0.49  1.0

Ca Ca V W
Ca Ca V W 0 3 o o o 1 2 o o o 