data_Ca2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   128.81
_cell_angle_beta   128.81
_cell_angle_gamma   75.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlAs
_chemical_formula_sum   'Ca2 Tl1 As1'
_cell_volume   105.94
_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  Ca1  1  0.44  0.0  0.23  1.0
  Ca  Ca2  1  0.0  0.44  0.23  1.0
  Tl  Tl3  1  0.0  0.0  0.46  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ca2TlAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   127.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TlAs
_chemical_formula_sum   'Ca4 Tl2 As2'
_cell_volume   211.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.49  0.28  0.2  1.0
  Tl  Tl1  2  0.04  0.5  0.54  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Ca Ca Tl As
Ca Ca Tl As 0 3 o o o 0 2 + o o 1 3 o o o 1 2 o + o 2 3 o o o 2 3 o o + 