data_CaTlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.28
_cell_angle_alpha   104.73
_cell_angle_beta   104.73
_cell_angle_gamma   39.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCr2
_chemical_formula_sum   'Ca1 Tl1 Cr2'
_cell_volume   90.52
_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
  Tl  Tl3  1  0.24  0.0  0.54  1.0
  Cr  Cr1  1  0.15  0.0  0.42  1.0
  Cr  Cr2  1  0.34  0.0  0.67  1.0

data_CaTlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.27
_cell_length_c   5.28
_cell_angle_alpha   104.73
_cell_angle_beta   90.0
_cell_angle_gamma   109.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCr2
_chemical_formula_sum   'Ca1 Tl1 Cr2'
_cell_volume   90.52
_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
  Tl  Tl1  1  0.0  0.76  0.46  1.0
  Cr  Cr2  1  0.0  0.66  0.33  1.0
  Cr  Cr3  1  0.0  0.85  0.58  1.0

Ca Tl Cr Cr
Ca Tl Cr Cr 0 2 o o o 1 2 o o o 1 3 o o o 