data_[Ca4As1P1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4296]
_cell_length_b [4.2836]
_cell_length_c [7.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4AsPBr2]
_chemical_formula_sum '[Ca4 As1 P1 Br2]'
_cell_volume [225.9746]
_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  2  0.2399  0.5000  0.2052  1.0
  Ca  Ca1  2  0.2694  0.0000  0.7965  1.0
  As  As2  1  0.0000  0.0000  0.0000  1.0
  P  P3  1  0.5000  0.5000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]