data_CaUO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   6.2
_cell_angle_alpha   111.41
_cell_angle_beta   111.41
_cell_angle_gamma   69.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaUO4
_chemical_formula_sum   'Ca1 U1 O4'
_cell_volume   72.28
_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
  U  U1  1  0.62  0.0  0.78  1.0
  O  O2  1  0.22  0.0  0.66  1.0
  O  O3  1  0.14  0.0  0.9  1.0
  O  O4  1  0.78  0.0  0.35  1.0
  O  O5  1  0.58  0.0  0.21  1.0

data_CaUO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.96
_cell_angle_alpha   99.32
_cell_angle_beta   104.2
_cell_angle_gamma   110.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaUO4
_chemical_formula_sum   'Ca1 U1 O4'
_cell_volume   72.28
_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
  U  U1  1  0.84  0.0  0.22  1.0
  O  O2  1  0.24  0.0  0.1  1.0
  O  O3  1  0.37  0.0  0.79  1.0
  O  O4  1  0.43  0.0  0.65  1.0
  O  O5  1  0.56  0.0  0.34  1.0

Ca U O O O O